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

• ChemBase ID: 800202
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)[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)11-6-7-14(21-4)15(8-11)22-5/h6-8,12-13,18H,9-10H2,1-5H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: LLPLOJAMKAESKJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 14.224375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4718715
• LogD (pH = 7.4): -0.78588194
• Log P: 1.748222
• Molar Refractivity: 87.5206 cm^3
• Polarizability: 34.6459 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee