1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 52626
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(CC(CC1c1ccccc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1CN(C(C1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(14(18)19)9-13(17)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
• InChIKey: YOQSWKMNZBOUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-phenylpyrrolidine-3-carboxylic acid
• Synonyms: 1-tert-Butoxy carbonyl-5-phenyl pyrrolidine-3-carboxylic acid; 5-PHENYL-PYRROLIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER

Database IDs

• CAS Number: 885277-76-9
• MDL Number: MFCD06738845
• PubChem SID: 162057389
• PubChem CID: 46835705

CALCULATED PROPERTIES

• Acid pKa: 4.439079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.563363
• LogD (pH = 7.4): -0.19856893
• Log P: 2.6590042
• Molar Refractivity: 77.5982 cm^3
• Polarizability: 30.446705 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%; 98%