tert-butyl N-{[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl}carbamate

• ChemBase ID: 802323
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N(C(=O)OC(C)(C)C)C[C@@H]1CNC[C@H]1c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CNC[C@H]1c1ccccc1
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-13-9-17-11-14(13)12-7-5-4-6-8-12/h4-8,13-14,17H,9-11H2,1-3H3,(H,18,19)/t13-,14-/m0/s1
• InChIKey: HTSCGVPJZSCYDO-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl}carbamate
• Synonyms: TERT-BUTYL ([(3S,4R)-4-PHENYLPYRROLIDIN-3-YL]METHYL)CARBAMATE

Database IDs

• CAS Number: 154206-10-7

CALCULATED PROPERTIES

• Acid pKa: 15.711117
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1717579
• LogD (pH = 7.4): -0.9596943
• Log P: 2.0667622
• Molar Refractivity: 79.633 cm^3
• Polarizability: 31.440968 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%