methyl (3R,4R)-4-{[(benzyloxy)carbonyl]amino}-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate

• ChemBase ID: 796322
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: N1(C[C@H]([C@H](C1)NC(=O)OCc1ccccc1)C(=O)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@@H]1NC(=O)OCc1ccccc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N2O5/c1-27-18-10-8-16(9-11-18)12-24-13-19(21(25)28-2)20(14-24)23-22(26)29-15-17-6-4-3-5-7-17/h3-11,19-20H,12-15H2,1-2H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: JWNOQNSQBPBFLF-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,4R)-4-{[(benzyloxy)carbonyl]amino}-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl (3R,4R)-4-{[(benzyloxy)carbonyl]amino}-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
• Synonyms: (3R,4R)-Methyl 4-(((benzyloxy)carbonyl)aMino)-1-(4-Methoxybenzyl)pyrrolidine-3-carboxylate

Database IDs

• CAS Number: 1245648-14-9

CALCULATED PROPERTIES

• Acid pKa: 13.948097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99489015
• LogD (pH = 7.4): 2.5558002
• Log P: 2.8240478
• Molar Refractivity: 108.0049 cm^3
• Polarizability: 42.479713 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%