(3S,4S)-4-cyclopropyl-1-(3-methoxy-2,2-dimethylpropanoyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 564273
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: N1(C(=O)C(COC)(C)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: COCC(C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)(C)C
• InChI: InChI=1S/C14H23NO4/c1-14(2,8-19-3)13(18)15-6-10(9-4-5-9)11(7-15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t10-,11+/m0/s1
• InChIKey: RTISGEYYLGMIHW-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(3-methoxy-2,2-dimethylpropanoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(3-methoxy-2,2-dimethylpropanoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-(3-methoxy-2,2-dimethylpropanoyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5005536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04337387
• LogD (pH = 7.4): -1.812297
• Log P: 0.9962397
• Molar Refractivity: 69.9335 cm^3
• Polarizability: 27.52776 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -1.93
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5