2-{1-[(tert-butoxy)carbonyl]piperidin-2-yl}acetic acid

• ChemBase ID: 68576
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: N1(C(CCCC1)CC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-7-5-4-6-9(13)8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
• InChIKey: CKAXJDBTNNEENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]piperidin-2-yl}acetic acid
• IUPAC Traditional name: [1-(tert-butoxycarbonyl)piperidin-2-yl]acetic acid
• Synonyms: 1-Boc-2-piperidineacetic acid

Database IDs

• CAS Number: 149518-50-3
• MDL Number: MFCD02179000
• PubChem SID: 162034307
• PubChem CID: 5058536

CALCULATED PROPERTIES

• Acid pKa: 4.5682116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73669475
• LogD (pH = 7.4): -1.0375873
• Log P: 1.7154438
• Molar Refractivity: 62.2847 cm^3
• Polarizability: 24.582556 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+%