1-(4-nitrophenyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 22004
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1c(ccc(c1)N1C(CCC1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCCN1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O4/c14-11(15)10-2-1-7-12(10)8-3-5-9(6-4-8)13(16)17/h3-6,10H,1-2,7H2,(H,14,15)
• InChIKey: RKUGUORNGRELOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-Nitrophenyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08443117
• PubChem SID: 160985311
• PubChem CID: 16769874

CALCULATED PROPERTIES

• Acid pKa: 3.2946808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.070890956
• LogD (pH = 7.4): -1.3102111
• Log P: 2.1170108
• Molar Refractivity: 61.1822 cm^3
• Polarizability: 22.416166 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false