ethyl 2-[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}piperidin-2-yl]acetate

• ChemBase ID: 801017
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: C(C(=O)OCC)[C@H]1NCCC[C@H]1NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C[C@H]1NCCC[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O4/c1-5-19-12(17)9-11-10(7-6-8-15-11)16-13(18)20-14(2,3)4/h10-11,15H,5-9H2,1-4H3,(H,16,18)/t10-,11-/m1/s1
• InChIKey: JWIFFLUEVLMGJF-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[(2R,3R)-3-[(tert-butoxycarbonyl)amino]piperidin-2-yl]acetate
• Synonyms: (R)-(3-tert-Butoxycarbonylamino-piperidin-2-yl)-acetic acid ethyl ester

CALCULATED PROPERTIES

• Acid pKa: 14.618301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.595408
• LogD (pH = 7.4): 0.06013016
• Log P: 1.2452648
• Molar Refractivity: 74.6993 cm^3
• Polarizability: 30.017082 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%