benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate

• ChemBase ID: 163182
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: C(=O)([C@H](C)NC(=O)OC(C)(C)C)N1[C@@H]2[C@H](C[C@H]1C(=O)OCc1ccccc1)CCC2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C23H32N2O5/c1-15(24-22(28)30-23(2,3)4)20(26)25-18-12-8-11-17(18)13-19(25)21(27)29-14-16-9-6-5-7-10-16/h5-7,9-10,15,17-19H,8,11-14H2,1-4H3,(H,24,28)/t15-,17-,18-,19-/m0/s1
• InChIKey: BCJKLFKSFUPVLA-WNHJNPCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate
• IUPAC Traditional name: benzyl (2S,3aS,6aS)-1-[(2S)-2-[(tert-butoxycarbonyl)amino]propanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
• Synonyms: 1-(2-tert-Butoxycarbonylamino-1-oxopropyl)octahydrocyclopenta[b]pyrrole-2-caroxylic Acid, Benzyl Ester

Database IDs

• CAS Number: 129048-22-2
• PubChem SID: 162257317
• PubChem CID: 14514501

CALCULATED PROPERTIES

• Acid pKa: 13.50428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3602443
• LogD (pH = 7.4): 3.3602438
• Log P: 3.3602443
• Molar Refractivity: 111.3507 cm^3
• Polarizability: 44.07373 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Dimethylchloride
• Apperance: Brown Oil