(2S,4S)-4-amino-1-[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid

• ChemBase ID: 814097
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: [C@@H]1(CCN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C)N
• Canonical SMILES: N[C@H]1CCN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-5-4-7(12)6-8(13)9(14)15/h7-8H,4-6,12H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
• InChIKey: XEGBCPOWLQGVHZ-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-(tert-butoxycarbonyl)piperidine-2-carboxylic acid
• Synonyms: (2S,4S)-4-amino-1-(tert-butoxycarbonyl)piperidine-2-carboxylic acid

Database IDs

• CAS Number: 1221818-34-3

CALCULATED PROPERTIES

• Acid pKa: 3.72486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2771132
• LogD (pH = 7.4): -2.272261
• Log P: -2.271727
• Molar Refractivity: 60.9002 cm^3
• Polarizability: 24.284832 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%