tert-butyl N-[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 800184
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H]1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-14-10-17-9-13(14)11-5-7-12(20-4)8-6-11/h5-8,13-14,17H,9-10H2,1-4H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: NTUSMEQMZHLYMM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-butyl (3R,4S)-4-(4-methoxyphenyl)pyrrolidin-3-ylcarbamate

CALCULATED PROPERTIES

• Acid pKa: 14.410434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3161625
• LogD (pH = 7.4): -0.6613477
• Log P: 1.9058932
• Molar Refractivity: 81.0574 cm^3
• Polarizability: 32.11685 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee