benzyl N-[(3S)-1-tert-butylpyrrolidin-3-yl]carbamate

• ChemBase ID: 815598
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N(C(=O)OCc1ccccc1)[C@@H]1CN(CC1)C(C)(C)C
• Canonical SMILES: O=C(N[C@H]1CCN(C1)C(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)18-10-9-14(11-18)17-15(19)20-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,17,19)/t14-/m0/s1
• InChIKey: DXJCQKUBQMMMTR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3S)-1-tert-butylpyrrolidin-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3S)-1-tert-butylpyrrolidin-3-yl]carbamate
• Synonyms: (S)-benzyl 1-tert-butylpyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 348265-29-7

CALCULATED PROPERTIES

• Acid pKa: 14.848218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5873636
• LogD (pH = 7.4): 1.051434
• Log P: 2.5579581
• Molar Refractivity: 79.9901 cm^3
• Polarizability: 31.437607 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%