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

• ChemBase ID: 294023
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: CC(C)(C)OC(=O)N1CCC(O)(CC1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-6-4-11(16,5-7-12)8(13)14/h16H,4-7H2,1-3H3,(H,13,14)
• InChIKey: BLWCMYNTGFJVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-(tert-Butoxycarbonyl)-4-hydroxypiperidine-4-carboxylic acid; 1-(tert-butoxycarbonyl)-4-hydroxy-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 495414-64-7
• MDL Number: MFCD08062531
• PubChem SID: 180679554
• PubChem CID: 24728864

CALCULATED PROPERTIES

• Acid pKa: 3.8748147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5154746
• LogD (pH = 7.4): -3.1119163
• Log P: 0.114504635
• Molar Refractivity: 59.5372 cm^3
• Polarizability: 23.436245 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%