tert-butyl (3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 37518
• Molecular Formular: C16H22ClNO3
• Molecular Mass: 311.80378
• Monoisotopic Mass: 311.12882125
• SMILES: c1(Cl)ccc([C@@H]2CN(C[C@H]2CO)C(=O)OC(C)(C)C)cc1
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1c1ccc(cc1)Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)18-8-12(10-19)14(9-18)11-4-6-13(17)7-5-11/h4-7,12,14,19H,8-10H2,1-3H3/t12-,14-/m0/s1
• InChIKey: VNZXUJLWKOKVCE-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate; tert-butyl rac-(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD12028187; MFCD24850089
• PubChem SID: 161000825
• PubChem CID: 25220553

CALCULATED PROPERTIES

• Acid pKa: 15.408262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5687845
• LogD (pH = 7.4): 2.5687845
• Log P: 2.5687845
• Molar Refractivity: 82.9024 cm^3
• Polarizability: 32.41915 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false