(2S)-1-{[(3-bromophenyl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 283906
• Molecular Formular: C13H15BrN2O3
• Molecular Mass: 327.1738
• Monoisotopic Mass: 326.02660435
• SMILES: N1(C(=O)NCc2cc(Br)ccc2)[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)NCc1cccc(c1)Br
• InChI: InChI=1S/C13H15BrN2O3/c14-10-4-1-3-9(7-10)8-15-13(19)16-6-2-5-11(16)12(17)18/h1,3-4,7,11H,2,5-6,8H2,(H,15,19)(H,17,18)/t11-/m0/s1
• InChIKey: XLUWPWDUIWUIAW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[(3-bromophenyl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{[(3-bromophenyl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-{[(3-bromophenyl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16388418
• PubChem SID: 180669437
• PubChem CID: 54595787

CALCULATED PROPERTIES

• Acid pKa: 3.1271982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4492153
• LogD (pH = 7.4): -1.5612392
• Log P: 1.8961571
• Molar Refractivity: 73.439 cm^3
• Polarizability: 28.276468 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.614

Product Information

• Purity: 95%