1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid

C13H14ClNO3 — CID 117022881

IUPAC1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1(C)C(C(=O)O)CC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-13(2)10(12(17)18)7-11(16)15(13)9-5-3-8(14)4-6-9/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyGPJUAIHMHRTVEY-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.56
Rot. Bonds2

About 1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid

1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 117022881) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID117022881
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1(C)C(C(=O)O)CC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-13(2)10(12(17)18)7-11(16)15(13)9-5-3-8(14)4-6-9/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyGPJUAIHMHRTVEY-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 117022889
1-(4-chlorophenyl)-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 134228347
1-(4-chlorophenyl)-2,2-dimethylpiperidine-4-carboxylic acid
CID 117020355
(2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 96591785
methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate
CID 117022975
2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 117022864
2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
CID 117017368
(2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 139835169
3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione
CID 101396908
1-(4-chlorophenyl)-6-oxopiperidine-3-carboxylic acid
CID 10422408
1-(4-chlorophenyl)-4,4-dimethylpiperidin-3-ol
CID 117025109
1-(4-chlorophenyl)-4-methylpiperidin-4-ol;ethane
CID 155585717

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid (CID 117022881) is 1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid is CC1(C)C(C(=O)O)CC(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is GPJUAIHMHRTVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-13(2)10(12(17)18)7-11(16)15(13)9-5-3-8(14)4-6-9/h3-6,10H,7H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid?
1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117022881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).