1-[(benzyloxy)carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 68636
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: N1(CC(CC1)C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO4/c15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)
• InChIKey: JSASVUTVTRNJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1-N-Cbz-pyrrolidine-3-carboxylic acid; Pyrrolidine-1,3-dicarboxylic acid 1-benzyl ester

Database IDs

• CAS Number: 192214-06-5; 188527-21-1
• MDL Number: MFCD02179036
• PubChem SID: 162034366
• PubChem CID: 18538483

CALCULATED PROPERTIES

• Acid pKa: 4.056145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.089619905
• LogD (pH = 7.4): -1.5807087
• Log P: 1.5452775
• Molar Refractivity: 64.1224 cm^3
• Polarizability: 24.946846 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%