methyl (2R,4S)-4-hydroxy-1-(2-methoxyacetyl)piperidine-2-carboxylate

• ChemBase ID: 790807
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)C(=O)COC
• Canonical SMILES: COCC(=O)N1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C10H17NO5/c1-15-6-9(13)11-4-3-7(12)5-8(11)10(14)16-2/h7-8,12H,3-6H2,1-2H3/t7-,8+/m0/s1
• InChIKey: KYHKBWYHAGAPLP-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-4-hydroxy-1-(2-methoxyacetyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-4-hydroxy-1-(2-methoxyacetyl)piperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-4-hydroxy-1-(methoxyacetyl)piperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.146328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6031646
• LogD (pH = 7.4): -1.6031646
• Log P: -1.6031646
• Molar Refractivity: 55.036 cm^3
• Polarizability: 21.853445 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.31
• LOG S: 0.23
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4