2-Pyrrolidinecarboxaldehyde, 1-((1-acetyl-2-pyrrolidinyl)carbonyl)-, (S-(R*,R*))-
Formula:C12H18N2O3
CAS:100002-29-7
| Property | Value |
| Casrn | 100002-29-7 |
| MolName | 2-Pyrrolidinecarboxaldehyde, 1-((1-acetyl-2-pyrrolidinyl)carbonyl)-, (S-(R*,R*))- |
| MolecularFormula | C12H18N2O3 |
| Smiles | CC(N(CCC1)[C@@H]1C(N(CCC1)[C@@H]1C=O)=O)=O |
| InChI | InChI=1S/C12H18N2O3/c1-9(16)13-6-3-5-11(13)12(17)14-7-2-4-10(14)8-15/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1 |
| InChIK | VYWPTUQVXFYSOU-QWRGUYRKSA-N |
| CanonicalSyTyLFy | 2eacdd64dff25561 |
| TotalMolweight | 238.286 |
| Molweight | 238.286 |
| MonoisotopicMass | 238.131743 |
| CLogP | -0.0426 |
| CLogS | -1.03 |
| H Acceptors | 5 |
| TotalSurfaceArea | 181.96 |
| Relative PSA | 0.25401 |
| PolarSurfaceArea | 57.69 |
| Druglikeness | 2.8956 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52941 |
| Molecula Flexibility | 0.51527 |
| Molecular Complexity | 0.7177 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 9 |
| Amides | 2 |
| StereoCon | this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
1 — Click to Load Molecule — 2-Pyrrolidinecarboxaldehyde, 1-((1-acetyl-2-pyrrolidinyl)carbonyl)-, (S-(R*,R*))- | 2 — Click to Load Molecule — 2-Pyrrolidinecarboxaldehyde, 1-((1-acetyl-2-pyrrolidinyl)carbonyl)-, (S-(R*,R*))-
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