(2R,4S)-1-(2-ethylbutanoyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 420620
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: N1(C(=O)C(CC)CC)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: CCC(C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O)CC
• InChI: InChI=1S/C12H21NO4/c1-3-8(4-2)11(15)13-6-5-9(14)7-10(13)12(16)17/h8-10,14H,3-7H2,1-2H3,(H,16,17)/t9-,10+/m0/s1
• InChIKey: IKCLFVYTKTXQEK-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-(2-ethylbutanoyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-(2-ethylbutanoyl)-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-(2-ethylbutanoyl)-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.110619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84590846
• LogD (pH = 7.4): -2.534523
• Log P: 0.55772245
• Molar Refractivity: 62.2169 cm^3
• Polarizability: 24.513557 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.001
• LOG S: -0.98
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4