(3S,4R)-1-(carbamoylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 552942
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)CC(=O)N)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)CC(=O)N
• InChI: InChI=1S/C14H18N2O4/c1-20-12-5-3-2-4-9(12)10-6-16(8-13(15)17)7-11(10)14(18)19/h2-5,10-11H,6-8H2,1H3,(H2,15,17)(H,18,19)/t10-,11+/m0/s1
• InChIKey: ZWSFCCCVBWKDCT-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(carbamoylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(carbamoylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2-amino-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.255257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7049048
• LogD (pH = 7.4): -2.878952
• Log P: -2.7072957
• Molar Refractivity: 72.5516 cm^3
• Polarizability: 28.294516 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -1.56
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5