tert-butyl (3R,4R)-3-{[2-(3-chlorophenyl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 36156
• Molecular Formular: C17H25ClN2O3
• Molecular Mass: 340.845
• Monoisotopic Mass: 340.15537035
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H]([C@@H](C1)O)NCCc1cc(Cl)ccc1
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCc1cccc(c1)Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25ClN2O3/c1-17(2,3)23-16(22)20-10-14(15(21)11-20)19-8-7-12-5-4-6-13(18)9-12/h4-6,9,14-15,19,21H,7-8,10-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: KYQKXXGTNROADM-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-3-{[2-(3-chlorophenyl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-3-{[2-(3-chlorophenyl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (3R,4R)-3-{[2-(3-chlorophenyl)ethyl]-amino}-4-hydroxypyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD12027507
• PubChem SID: 160999463
• PubChem CID: 25219893

CALCULATED PROPERTIES

• Acid pKa: 14.168659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.373457
• LogD (pH = 7.4): 1.1795526
• Log P: 2.6009974
• Molar Refractivity: 90.249 cm^3
• Polarizability: 35.71034 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false