1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

C11H8Cl2FNO3 — CID 107571650

IUPAC1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2cc(Cl)c(F)c(Cl)c2)C1
InChIInChI=1S/C11H8Cl2FNO3/c12-7-2-6(3-8(13)10(7)14)15-4-5(11(17)18)1-9(15)16/h2-3,5H,1,4H2,(H,17,18)
InChIKeyIPEKQTJDPNUTEF-UHFFFAOYSA-N
MW292.09 g/mol
LogP2.57
Rot. Bonds2

About 1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 107571650) has the molecular formula C11H8Cl2FNO3 and a molecular weight of 292.09 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID107571650
Molecular FormulaC11H8Cl2FNO3
Molecular Weight292.09 g/mol
Exact Mass290.99
IUPAC Name1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2cc(Cl)c(F)c(Cl)c2)C1
InChIInChI=1S/C11H8Cl2FNO3/c12-7-2-6(3-8(13)10(7)14)15-4-5(11(17)18)1-9(15)16/h2-3,5H,1,4H2,(H,17,18)
InChIKeyIPEKQTJDPNUTEF-UHFFFAOYSA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 217785
1-(4-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2912652
1-(3-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2804434
5-Oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 2737107
1-(3-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid
CID 2985727
1-(2-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2889673
1-(3,4-Difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2969325
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
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 1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 107571650) is 1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2cc(Cl)c(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IPEKQTJDPNUTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FNO3/c12-7-2-6(3-8(13)10(7)14)15-4-5(11(17)18)1-9(15)16/h2-3,5H,1,4H2,(H,17,18).
What are the key properties of 1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 292.09 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107571650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).