1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 42210
• Molecular Formular: C15H24N2O5
• Molecular Mass: 312.36146
• Monoisotopic Mass: 312.16852188
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H24N2O5/c1-15(2,3)22-14(21)16-6-4-11(5-7-16)17-9-10(13(19)20)8-12(17)18/h10-11H,4-9H2,1-3H3,(H,19,20)
• InChIKey: KEMNWHGXIQXFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid; 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-5-oxo-3-pyrrolidinecarboxylic acid; 1-(tert-Butoxycarbonyl)-4-(4-carboxy-2-oxopyrrolidin-1-yl)piperidine; 1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-3-carboxy-5-oxopyrrolidine; 1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 937601-51-9
• MDL Number: MFCD04973994
• PubChem SID: 162046973
• PubChem CID: 18526034

CALCULATED PROPERTIES

• Acid pKa: 4.015425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5450164
• LogD (pH = 7.4): -3.2004905
• Log P: -0.05033001
• Molar Refractivity: 78.392 cm^3
• Polarizability: 30.644938 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 165 °C; 164-165°C

Safety Information

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

Product Information

• Purity: >95%