tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 245418
• Molecular Formular: C16H22ClNO3
• Molecular Mass: 311.80378
• Monoisotopic Mass: 311.12882125
• SMILES: C(=O)(N1CC(CC1)(Cc1cc(Cl)ccc1)O)OC(C)(C)C
• Canonical SMILES: Clc1cccc(c1)CC1(O)CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22ClNO3/c1-15(2,3)21-14(19)18-8-7-16(20,11-18)10-12-5-4-6-13(17)9-12/h4-6,9,20H,7-8,10-11H2,1-3H3
• InChIKey: OJCKLYBJYLDRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD23144059
• PubChem SID: 164301328
• PubChem CID: 71757706

CALCULATED PROPERTIES

• Acid pKa: 14.237252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.889362
• LogD (pH = 7.4): 2.889362
• Log P: 2.889362
• Molar Refractivity: 82.6094 cm^3
• Polarizability: 32.41987 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.848

Product Information

• Purity: 95%