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

• ChemBase ID: 800046
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1cc(ccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1cccc(c1)C
• InChI: InChI=1S/C16H24N2O2/c1-11-6-5-7-12(8-11)13-9-17-10-14(13)18-15(19)20-16(2,3)4/h5-8,13-14,17H,9-10H2,1-4H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: WTBSDLVUXWBITP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260617-63-7

CALCULATED PROPERTIES

• Acid pKa: 14.731321
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.64634645
• LogD (pH = 7.4): -0.013177104
• Log P: 2.5769858
• Molar Refractivity: 79.6354 cm^3
• Polarizability: 31.362888 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee