1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 57939
• Molecular Formular: C15H24N2O4
• Molecular Mass: 296.36206
• Monoisotopic Mass: 296.17360726
• SMILES: N1(C(=O)CC(C(=O)N2CCC(C(=O)O)CC2)C1)C(C)(C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C15H24N2O4/c1-15(2,3)17-9-11(8-12(17)18)13(19)16-6-4-10(5-7-16)14(20)21/h10-11H,4-9H2,1-3H3,(H,20,21)
• InChIKey: FBGNNNVCJXWVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-tert-Butyl-5-oxopyrrolidin-3-yl)carbonyl]-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD13248750
• PubChem SID: 162062702
• PubChem CID: 44616092

CALCULATED PROPERTIES

• Acid pKa: 4.1070933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6167847
• LogD (pH = 7.4): -3.3042734
• Log P: -0.20980145
• Molar Refractivity: 77.0436 cm^3
• Polarizability: 29.904785 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false