3-amino-3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}propanoic acid

• ChemBase ID: 813388
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C(=O)(CC(C1CCN(CC1)C(=O)OC(C)(C)C)N)O
• Canonical SMILES: OC(=O)CC(C1CCN(CC1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-6-4-9(5-7-15)10(14)8-11(16)17/h9-10H,4-8,14H2,1-3H3,(H,16,17)
• InChIKey: COIKOWZPIUVFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}propanoic acid
• IUPAC Traditional name: 3-amino-3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propanoic acid
• Synonyms: 3-AMINO-3-[1-(TERT-BUTOXYCARBONYL)PIPERIDIN-4-YL]PROPANOIC ACID

Database IDs

• CAS Number: 372144-02-0

CALCULATED PROPERTIES

• Acid pKa: 3.6100645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7303122
• LogD (pH = 7.4): -1.7262923
• Log P: -1.7260556
• Molar Refractivity: 70.3425 cm^3
• Polarizability: 27.940956 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%