1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H15NO3 — CID 4739040

IUPAC1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H15NO3/c1-8-4-3-5-9(2)12(8)14-7-10(13(16)17)6-11(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKeyPMFQUYSCBXNYOR-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.74
Rot. Bonds2

About 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 4739040) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID4739040
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H15NO3/c1-8-4-3-5-9(2)12(8)14-7-10(13(16)17)6-11(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKeyPMFQUYSCBXNYOR-UHFFFAOYSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
1-(2,6-dimethylphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113186228
(3S)-1-(2,6-dimethylphenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056489
3-(2,6-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010267
(3S)-1-(2,6-dimethylphenyl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523127
(3R)-N-cyclohexyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056500
1-(2-chloro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691617
1-(6-carboxy-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691023
[(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004235
(3S)-N-(4-bromophenyl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056479
(2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057607
N-(4-acetylphenyl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 84916545

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 4739040) is 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cccc(C)c1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PMFQUYSCBXNYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-4-3-5-9(2)12(8)14-7-10(13(16)17)6-11(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 4739040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).