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

C15H19NO3 — CID 58218808

IUPAC1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C15H19NO3/c1-4-15(14(18)19)8-12(17)16(9-15)13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyZJOKCVORPCJLID-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.52
Rot. Bonds3

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

1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 58218808) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID58218808
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C15H19NO3/c1-4-15(14(18)19)8-12(17)16(9-15)13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyZJOKCVORPCJLID-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-dimethylphenyl)-3-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 67092495
2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate
CID 123854954
methyl 1-(2,6-dimethylphenyl)-3-(1-hydroxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 58218818
(3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 70888200
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4739040
4-(2,6-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023674
(3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one
CID 163859774
4-ethyl-1-[2-(2-methylphenyl)acetyl]piperidine-4-carboxylic acid
CID 63124786
methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 58218772
3-amino-1-(2,6-dimethylphenyl)piperidine-3-carboxylic acid
CID 117011842
4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one
CID 117023411
1-butyl-4,4,8-trimethyl-3H-quinolin-2-one
CID 90705509

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid (CID 58218808) is 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CC(=O)N(c2c(C)cccc2C)C1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZJOKCVORPCJLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-15(14(18)19)8-12(17)16(9-15)13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3,(H,18,19).
What are the key properties of 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid?
1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58218808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).