2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)acetic acid

• ChemBase ID: 39483
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: C1C(CCN(C1)CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)13-9-4-6-14(7-5-9)8-10(15)16/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
• InChIKey: JLDQVJCRBZXIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)acetic acid
• IUPAC Traditional name: {4-[(tert-butoxycarbonyl)amino]piperidin-1-yl}acetic acid
• Synonyms: 2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)acetic acid; Boc-4-amino-(1-carboxymethyl) piperidine

Database IDs

• CAS Number: 299203-94-4
• MDL Number: MFCD09750500
• PubChem SID: 161002790
• PubChem CID: 18670180

CALCULATED PROPERTIES

• Acid pKa: 1.280951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3575227
• LogD (pH = 7.4): -2.3666527
• Log P: -2.3574889
• Molar Refractivity: 66.3275 cm^3
• Polarizability: 26.11181 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -1.539

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%