benzyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate

• ChemBase ID: 289477
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: O=C([C@@H]1C[C@@H]2CCC[C@@H]2N1)OCc1ccccc1
• Canonical SMILES: O=C([C@H]1N[C@@H]2[C@H](C1)CCC2)OCc1ccccc1
• InChI: InChI=1S/C15H19NO2/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14/h1-3,5-6,12-14,16H,4,7-10H2/t12-,13-,14-/m0/s1
• InChIKey: KEDWLCOPRDSQBB-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate
• IUPAC Traditional name: benzyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate
• Synonyms: (2S,3aS,6aS)-Benzyl octahydrocyclopenta[b]pyrrole-2-carboxylate

Database IDs

• CAS Number: 93779-31-8
• PubChem SID: 180675008
• PubChem CID: 13216858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42456844
• LogD (pH = 7.4): 2.1198795
• Log P: 2.6135702
• Molar Refractivity: 69.0582 cm^3
• Polarizability: 27.73149 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%