1-[(tert-butoxy)carbonyl]-3-oxopiperidine-4-carboxylic acid

• ChemBase ID: 804696
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: OC(=O)C1C(=O)CN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO5/c1-11(2,3)17-10(16)12-5-4-7(9(14)15)8(13)6-12/h7H,4-6H2,1-3H3,(H,14,15)
• InChIKey: WXVSVABCXJRJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-oxopiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-oxopiperidine-4-carboxylic acid
• Synonyms: 1-BOC-3-OXO-ISONIPECOTIC ACID

Database IDs

• CAS Number: 936497-91-5

CALCULATED PROPERTIES

• Acid pKa: 4.1027083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5515529
• LogD (pH = 7.4): -2.2376287
• Log P: 0.85960525
• Molar Refractivity: 58.5112 cm^3
• Polarizability: 22.90177 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%