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ZINC01065137 ethyl 2-[[(3R)-2,4-dioxo-1-phenylpyrrolidine-3-carbonyl]a

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摘 要:ZINC01065137 ethyl 2-[[(3R)-2,4-dioxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate,Canonical SMILES: CCOC(=O)C1=CC=CC=C1NC(=O)C2C(=O)CN(C2=O)C3=CC=CC=C3,Isomeric SMILES: CCOC(=O)C1=CC=CC=C1NC(=O)[C@H]2C(=O)CN(C2=O)C3=CC=CC=C3,InChI: InChI=1/C20H18N2
[Synonyms]
ZINC01065137
[Structure]
ZINC01065137 ethyl 2-[[(3R)-2,4-dioxo-1-phenylpyrrolidine-3-carbonyl]a

[ Properties Computed from Structure]
Molecular Weight366.36732 [g/mol]
Molecular FormulaC20H18N2O5
XLogP1.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count19
Exact Mass366.121572
MonoIsotopic Mass366.121572
Topological Polar Surface Area92.8
Heavy Atom Count27
Formal Charge0
Complexity599
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl 2-[[(3R)-2,4-dioxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
Canonical SMILES: CCOC(=O)C1=CC=CC=C1NC(=O)C2C(=O)CN(C2=O)C3=CC=CC=C3
Isomeric SMILES: CCOC(=O)C1=CC=CC=C1NC(=O)[C@H]2C(=O)CN(C2=O)C3=CC=CC=C3
InChI: InChI=1/C20H18N2O5/c1-2-27-20(26)14-10-6-7-11-15(14)21-18(24)17-16(23)
12-22(19(17)25)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,21,
24)/t17-/m1/s1/f/h21H

 
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