Chemical : (2R)-1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid
Casrn : 1217525-04-6 |
MolName : (2R)-1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid |
MolecularFormula : C14H23NO4 |
Smiles : CC(C)(C)OC(N([C@H](C1)C(O)=O)C2C1CCCC2)=O |
InChI : InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9?,10?,11-/m1/s1 |
InChIK : POJYGQHOQQDGQZ-VQXHTEKXSA-N |
CanonicalSyTyLFy : 5bcf61c9228553a4 |
TotalMolweight : 269.34 |
Molweight : 269.34 |
MonoisotopicMass : 269.162709 |
CLogP : 2.0947 |
CLogS : -2.894 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 202.14 |
Relative PSA : 0.26086 |
PolarSurfaceArea : 66.84 |
Druglikeness : -39.75 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47368 |
Molecula Flexibility : 0.46606 |
Molecular Complexity : 0.77245 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 14 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
2 Click to Load Molecule - (2R)-1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid
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