1-(phenoxycarbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 14273
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(CCC1)C(=O)O)C(=O)Oc1ccccc1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)Oc1ccccc1
• InChI: InChI=1S/C12H13NO4/c14-11(15)10-7-4-8-13(10)12(16)17-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,14,15)
• InChIKey: OUPMLYISWFZSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenoxycarbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(phenoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: Pyrrolidine-1,2-dicarboxylic acid 1-phenyl ester; 1-(Phenoxycarbonyl)pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 1161602-22-7
• MDL Number: MFCD01045469
• PubChem SID: 160977580
• PubChem CID: 564997

CALCULATED PROPERTIES

• Acid pKa: 3.564852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13919657
• LogD (pH = 7.4): -1.564934
• Log P: 1.7900505
• Molar Refractivity: 59.0314 cm^3
• Polarizability: 23.101162 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%