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

• ChemBase ID: 800172
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H]1c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)[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)11-6-5-7-12(8-11)20-4/h5-8,13-14,17H,9-10H2,1-4H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: HTRFINCTPOSBHF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.3142971
• LogD (pH = 7.4): -0.6297924
• Log P: 1.9058932
• Molar Refractivity: 81.0574 cm^3
• Polarizability: 32.11688 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.410613
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Product Information

• Purity: >97%ee