Chemical : (1S,3aR,5S,6aS)-Octahydrocyclopenta[c]pyrrole-1,5-dicarboxylic acid
Casrn : 402580-13-6 |
MolName : (1S,3aR,5S,6aS)-Octahydrocyclopenta[c]pyrrole-1,5-dicarboxylic acid |
MolecularFormula : C9H13NO4 |
Smiles : OC([C@@H]1C[C@@H]2[C@@H](C(O)=O)NC[C@@H]2C1)=O |
InChI : InChI=1S/C9H13NO4/c11-8(12)4-1-5-3-10-7(9(13)14)6(5)2-4/h4-7,10H,1-3H2,(H,11,12)(H,13,14)/t4-,5-,6+,7+/m1/s1 |
InChIK : FGUXCGYZWZZFRA-JWXFUTCRSA-N |
CanonicalSyTyLFy : c2ec9bb62d394c68 |
TotalMolweight : 199.205 |
Molweight : 199.205 |
MonoisotopicMass : 199.084459 |
CLogP : -3.0321 |
CLogS : -1.019 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 137.44 |
Relative PSA : 0.46377 |
PolarSurfaceArea : 86.63 |
Druglikeness : 1.1714 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.39865 |
Molecular Complexity : 0.75181 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 10 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
2 Click to Load Molecule - (1S,3aR,5S,6aS)-Octahydrocyclopenta[c]pyrrole-1,5-dicarboxylic acid
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