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

• ChemBase ID: 812180
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: C(C(=O)O)(C1CCNCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1CCNCC1)C(=O)O
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)8-4-6-13-7-5-8/h8-9,13H,4-7H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: ACLWTUJHNVQTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(piperidin-4-yl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](piperidin-4-yl)acetic acid
• Synonyms: TERT-BUTOXYCARBONYLAMINO-PIPERIDIN-4-YL-ACETIC ACID

Database IDs

• CAS Number: 494210-73-0

CALCULATED PROPERTIES

• Acid pKa: 3.8072767
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8177214
• LogD (pH = 7.4): -1.8114518
• Log P: -1.8110609
• Molar Refractivity: 65.5961 cm^3
• Polarizability: 26.11181 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%