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

• ChemBase ID: 297945
• Molecular Formular: C17H21Cl2NO4
• Molecular Mass: 374.25894
• Monoisotopic Mass: 373.08476352
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)Cc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H21Cl2NO4/c1-17(2,3)24-16(23)20-9-10(7-14(20)15(21)22)6-11-4-5-12(18)8-13(11)19/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,21,22)/t10-,14+/m1/s1
• InChIKey: OSYGWQSBSONFKO-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: trans-N-Boc-4-(2,4-dichlorobenzyl)-L-proline; 反式-N-Boc-4-(2,4-二氯苄基)-L-脯氨酸

Database IDs

• MDL Number: MFCD16658809
• PubChem SID: 180683476
• PubChem CID: 2762017

CALCULATED PROPERTIES

• Acid pKa: 3.7870271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6227603
• LogD (pH = 7.4): 1.0691943
• Log P: 4.3374863
• Molar Refractivity: 91.8366 cm^3
• Polarizability: 36.120773 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%