1-[(benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 34843
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)
• InChIKey: JXGVXCZADZNAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(Benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 1148-11-4
• MDL Number: MFCD00063229
• PubChem SID: 160998150
• PubChem CID: 232388

CALCULATED PROPERTIES

• Acid pKa: 3.767218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12270247
• LogD (pH = 7.4): -1.4205657
• Log P: 1.8565651
• Molar Refractivity: 63.8664 cm^3
• Polarizability: 24.946846 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.776

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%