tert-butyl N-[(3R,4S)-4-(naphthalen-1-yl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 800136
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H]1c1c2ccccc2ccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CNC[C@@H]1c1cccc2c1cccc2
• InChI: InChI=1S/C19H24N2O2/c1-19(2,3)23-18(22)21-17-12-20-11-16(17)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,16-17,20H,11-12H2,1-3H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: LPFAWHLBVBKJID-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3R,4S)-4-(naphthalen-1-yl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3R,4S)-4-(naphthalen-1-yl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-butyl (3R,4S)-4-(naphthalen-1-yl)pyrrolidin-3-ylcarbamate

CALCULATED PROPERTIES

• Acid pKa: 14.750272
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.17318821
• LogD (pH = 7.4): 0.40614587
• Log P: 3.0530412
• Molar Refractivity: 91.0444 cm^3
• Polarizability: 37.13718 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee