methyl (2S,4R)-1-methyl-4-[3-(1,2-oxazolidin-2-yl)propanamido]pyrrolidine-2-carboxylate

• ChemBase ID: 774909
• Molecular Formular: C13H23N3O4
• Molecular Mass: 285.33942
• Monoisotopic Mass: 285.16885623
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCN1OCCC1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCN1CCCO1
• InChI: InChI=1S/C13H23N3O4/c1-15-9-10(8-11(15)13(18)19-2)14-12(17)4-6-16-5-3-7-20-16/h10-11H,3-9H2,1-2H3,(H,14,17)/t10-,11+/m1/s1
• InChIKey: BMBZFCYEXOXORS-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-[3-(1,2-oxazolidin-2-yl)propanamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-[3-(1,2-oxazolidin-2-yl)propanamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-[(3-isoxazolidin-2-ylpropanoyl)amino]-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.516886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9762051
• LogD (pH = 7.4): -1.3900412
• Log P: -1.3739212
• Molar Refractivity: 72.5243 cm^3
• Polarizability: 28.99988 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.19
• LOG S: -2.75
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6