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

• ChemBase ID: 800196
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: N(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H]1c1c(c(ccc1)OC)OC
• Canonical SMILES: COc1cccc(c1OC)[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-13-10-18-9-12(13)11-7-6-8-14(21-4)15(11)22-5/h6-8,12-13,18H,9-10H2,1-5H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: YOIGUEUVABLROW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 14.223677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4634616
• LogD (pH = 7.4): -0.6658754
• Log P: 1.748222
• Molar Refractivity: 87.5206 cm^3
• Polarizability: 34.646076 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee