tert-butyl N-[(2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-yl]carbamate

• ChemBase ID: 289858
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: O=C(OC(C)(C)C)N[C@H](CN1CCCC1)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](Cc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)19-16(14-20-11-7-8-12-20)13-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,19,21)/t16-/m0/s1
• InChIKey: NJRGYCDUVGHODP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-yl]carbamate
• Synonyms: (S)-tert-Butyl (1-phenyl-3-(pyrrolidin-1-yl)propan-2-yl)carbamate

Database IDs

• CAS Number: 869377-95-7
• PubChem SID: 180675389
• PubChem CID: 11565730

CALCULATED PROPERTIES

• Acid pKa: 14.872658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39957896
• LogD (pH = 7.4): 2.1274722
• Log P: 3.363982
• Molar Refractivity: 89.3897 cm^3
• Polarizability: 35.12811 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%