2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid

C14H16ClNO3 — CID 168507786

IUPAC2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(N2CC(CCl)CC2=O)c(C(=O)O)c1
InChIInChI=1S/C14H16ClNO3/c1-8-3-9(2)13(11(4-8)14(18)19)16-7-10(6-15)5-12(16)17/h3-4,10H,5-7H2,1-2H3,(H,18,19)
InChIKeyGBELMSSADMVHMA-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid (PubChem CID 168507786) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
PubChem CID168507786
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(N2CC(CCl)CC2=O)c(C(=O)O)c1
InChIInChI=1S/C14H16ClNO3/c1-8-3-9(2)13(11(4-8)14(18)19)16-7-10(6-15)5-12(16)17/h3-4,10H,5-7H2,1-2H3,(H,18,19)
InChIKeyGBELMSSADMVHMA-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
CID 168656725
1-(2-carboxy-4,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691050
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
CID 168714376
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534
1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662651
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
CID 168508850
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
4-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168508594
1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662808

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid (CID 168507786) is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid is Cc1cc(C)c(N2CC(CCl)CC2=O)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid?
The InChIKey is GBELMSSADMVHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-8-3-9(2)13(11(4-8)14(18)19)16-7-10(6-15)5-12(16)17/h3-4,10H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid?
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 168507786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).