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

• ChemBase ID: 813382
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)C(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-6-4-8(5-7-14)9(13)10(15)16/h8-9H,4-7,13H2,1-3H3,(H,15,16)
• InChIKey: UPEUKKCILASJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}acetic acid
• IUPAC Traditional name: amino[1-(tert-butoxycarbonyl)piperidin-4-yl]acetic acid
• Synonyms: 4-(AMINO-CARBOXY-METHYL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 458560-09-3

CALCULATED PROPERTIES

• Acid pKa: 1.7750431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8104603
• LogD (pH = 7.4): -1.815703
• Log P: -1.8105612
• Molar Refractivity: 65.7182 cm^3
• Polarizability: 26.11181 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%