2-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}acetic acid

• ChemBase ID: 39480
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1CC(CN(C1)C(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-6-4-5-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
• InChIKey: QZYGREZDLJVVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}acetic acid
• IUPAC Traditional name: [1-(tert-butoxycarbonyl)piperidin-3-yl]acetic acid
• Synonyms: Boc-2-(piperidine-3-yl)acetic acid; 1-Boc-Piperidine-3-acetic acid; N-BOC-3-PIPERIDINEACETIC ACID

Database IDs

• CAS Number: 183483-09-2
• MDL Number: MFCD02178999
• PubChem SID: 161002787
• PubChem CID: 4115028

CALCULATED PROPERTIES

• Acid pKa: 4.5856824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4667958
• LogD (pH = 7.4): -1.3084766
• Log P: 1.4299804
• Molar Refractivity: 62.5685 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%; 95+%; 98%