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(3S)-1-(4-bromo-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid,Ca

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摘 要: (3S)-1-(4-bromo-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid,Canonical SMILES: CC1=C(C=CC(=C1)Br)N2CC(CC2=O)C(=O)O,Isomeric SMILES: CC1=C(C=CC(=C1)Br)N2C[C@H](CC2=O)C(=O)O,InChI: InChI=1/C12H12BrNO3/c1-7-4-9(13)2-3-10(7)14-6-8(12(16)17)5-11(14
[Synonyms]

[Structure]
 (3S)-1-(4-bromo-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid,Ca

[ Properties Computed from Structure]
Molecular Weight298.13258 [g/mol]
Molecular FormulaC12H12BrNO3
XLogP1.5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count2
Tautomer Count2
Exact Mass297.000056
MonoIsotopic Mass297.000056
Topological Polar Surface Area57.6
Heavy Atom Count17
Formal Charge0
Complexity334
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: (3S)-1-(4-bromo-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Canonical SMILES: CC1=C(C=CC(=C1)Br)N2CC(CC2=O)C(=O)O
Isomeric SMILES: CC1=C(C=CC(=C1)Br)N2C[C@H](CC2=O)C(=O)O
InChI: InChI=1/C12H12BrNO3/c1-7-4-9(13)2-3-10(7)14-6-8(12(16)17)5-11(14)15/h2-
4,8H,5-6H2,1H3,(H,16,17)/t8-/m0/s1/f/h16H

 
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