(2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 297991
• Molecular Formular: C17H22ClNO4
• Molecular Mass: 339.81388
• Monoisotopic Mass: 339.12373587
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)Cc1ccccc1Cl
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)Cc1ccccc1Cl)OC(C)(C)C
• InChI: InChI=1S/C17H22ClNO4/c1-17(2,3)23-16(22)19-10-11(9-14(19)15(20)21)8-12-6-4-5-7-13(12)18/h4-7,11,14H,8-10H2,1-3H3,(H,20,21)/t11-,14+/m1/s1
• InChIKey: MOXTXGGTGJQIBX-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: trans-N-Boc-4-(2-chlorobenzyl)-L-proline; 反式-N-Boc-4-(2-氯苄基)-L-脯氨酸

Database IDs

• MDL Number: MFCD16658828
• PubChem SID: 180683522
• PubChem CID: 2761975

CALCULATED PROPERTIES

• Acid pKa: 3.9405234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1667802
• LogD (pH = 7.4): 0.5412574
• Log P: 3.7334418
• Molar Refractivity: 87.0318 cm^3
• Polarizability: 34.19205 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%