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

• ChemBase ID: 297965
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: Cc1ccccc1C[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)Cc1ccccc1C)OC(C)(C)C
• InChI: InChI=1S/C18H25NO4/c1-12-7-5-6-8-14(12)9-13-10-15(16(20)21)19(11-13)17(22)23-18(2,3)4/h5-8,13,15H,9-11H2,1-4H3,(H,20,21)/t13-,15+/m1/s1
• InChIKey: JRUUPMRYVHHJQL-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16658818
• PubChem SID: 180683496
• PubChem CID: 2761993

CALCULATED PROPERTIES

• Acid pKa: 4.166365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2922506
• LogD (pH = 7.4): 0.5867608
• Log P: 3.6428185
• Molar Refractivity: 87.2682 cm^3
• Polarizability: 34.045994 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%