(2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 297980
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)Cc1cccc(c1)C#N
• Canonical SMILES: N#Cc1cccc(c1)C[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-11-14(9-15(20)16(21)22)8-12-5-4-6-13(7-12)10-19/h4-7,14-15H,8-9,11H2,1-3H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: UXYOWAFFGWIGHV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: trans-N-Boc-4-(3-cyanobenzyl)-L-proline; 反式-N-Boc-4-(3-氰基苄)-L-脯氨酸

Database IDs

• MDL Number: MFCD16658826
• PubChem SID: 180683511
• PubChem CID: 2762038

CALCULATED PROPERTIES

• Acid pKa: 3.4772398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97194815
• LogD (pH = 7.4): -0.39656526
• Log P: 2.9854932
• Molar Refractivity: 87.9486 cm^3
• Polarizability: 34.130558 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 95%