tert-butyl N-[(3S,4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 800154
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1[C@@H]1CNC[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-13-10-17-9-12(13)11-7-5-6-8-14(11)20-4/h5-8,12-13,17H,9-10H2,1-4H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: AZGMOUYTWMSTRT-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S,4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S,4R)-4-(2-methoxyphenyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-butyl (3S,4R)-4-(2-methoxyphenyl)pyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 154205-97-7(relative)

CALCULATED PROPERTIES

• Acid pKa: 14.409962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.308011
• LogD (pH = 7.4): -0.53700376
• Log P: 1.9058932
• Molar Refractivity: 81.0574 cm^3
• Polarizability: 32.117035 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee