(3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid

C11H9Cl2NO3 — CID 697658

IUPAC(3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C11H9Cl2NO3/c12-8-2-1-7(4-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)/t6-/m0/s1
InChIKeyWMACFMOMYRKMOJ-LURJTMIESA-N
MW274.10 g/mol
LogP2.43
Rot. Bonds2

About (3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 697658) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is (3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID697658
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name(3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C11H9Cl2NO3/c12-8-2-1-7(4-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)/t6-/m0/s1
InChIKeyWMACFMOMYRKMOJ-LURJTMIESA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 217785
1-(3-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2804434
5-Oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 2737107
1-(2-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2889673
1-(2,3,4-Trichlorophenyl)pyrrolidine-3-carboxylic acid
CID 156015203
1-Isopropyl-5-oxo-pyrrolidine-3-carboxylic acid (3,4-dichloro-phenyl)-amide
CID 3157649
1-(3,4-Dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 83734455
1-(2,4-Dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 83734456
1-(2,5-Dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 83734457
4-(3,4-Dichloroanilino)-4-oxobutanoic acid
CID 675879
Butyric acid, 4-(N-(m-chlorophenyl)acetamido)-
CID 35377
1-(2-Chlorophenyl)pyrrolidine-3-carboxylic acid
CID 83709389

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 697658) is (3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WMACFMOMYRKMOJ-LURJTMIESA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c12-8-2-1-7(4-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)/t6-/m0/s1.
What are the key properties of (3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 274.10 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 697658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).