2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid

C13H14ClNO3 — CID 168687004

IUPAC2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(C(=O)O)N1CC(Cl)CC1=O
InChIInChI=1S/C13H14ClNO3/c1-8-4-2-3-5-10(8)12(13(17)18)15-7-9(14)6-11(15)16/h2-5,9,12H,6-7H2,1H3,(H,17,18)
InChIKeyVWXAFIMRRGKJNF-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.96
Rot. Bonds3

About 2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid

2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid (PubChem CID 168687004) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
PubChem CID168687004
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(C(=O)O)N1CC(Cl)CC1=O
InChIInChI=1S/C13H14ClNO3/c1-8-4-2-3-5-10(8)12(13(17)18)15-7-9(14)6-11(15)16/h2-5,9,12H,6-7H2,1H3,(H,17,18)
InChIKeyVWXAFIMRRGKJNF-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.96
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-carbamoyl-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168695785
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168658891
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168683679
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168666029
(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
CID 168506795
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid
CID 168506703
2-(2-fluorophenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168692725
2-(2-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661735
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(2-fluorophenyl)acetic acid
CID 168695804
2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
CID 168669377
(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid
CID 168686963
4-chloro-1-[1-(2-ethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168686960

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid?
The IUPAC name of 2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid (CID 168687004) is 2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid?
The canonical SMILES for 2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid is Cc1ccccc1C(C(=O)O)N1CC(Cl)CC1=O.
What is the InChIKey of 2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid?
The InChIKey is VWXAFIMRRGKJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8-4-2-3-5-10(8)12(13(17)18)15-7-9(14)6-11(15)16/h2-5,9,12H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid?
2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid has a molecular weight of 267.71 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid is sourced from PubChem (CID 168687004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).