1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid

C19H24N2O4 — CID 119136682

IUPAC1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESCc1cccc(N2CC(C(=O)N3CCC(C(=O)O)CC3)CC2=O)c1C
InChIInChI=1S/C19H24N2O4/c1-12-4-3-5-16(13(12)2)21-11-15(10-17(21)22)18(23)20-8-6-14(7-9-20)19(24)25/h3-5,14-15H,6-11H2,1-2H3,(H,24,25)
InChIKeyMVHUMHIFXOULAK-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.98
Rot. Bonds3

About 1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid

1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 119136682) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID119136682
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESCc1cccc(N2CC(C(=O)N3CCC(C(=O)O)CC3)CC2=O)c1C
InChIInChI=1S/C19H24N2O4/c1-12-4-3-5-16(13(12)2)21-11-15(10-17(21)22)18(23)20-8-6-14(7-9-20)19(24)25/h3-5,14-15H,6-11H2,1-2H3,(H,24,25)
InChIKeyMVHUMHIFXOULAK-UHFFFAOYSA-N
XLogP1.98
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 46557552
(4S)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 8548976
6-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137380
1-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 94830827
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 119638157
(2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 129468641
1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
(4R)-1-(2,3-dimethylphenyl)-4-[(2R)-2-methylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 37033772
1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533644
1-(2,3-dimethylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 42930463

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid (CID 119136682) is 1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid is Cc1cccc(N2CC(C(=O)N3CCC(C(=O)O)CC3)CC2=O)c1C.
What is the InChIKey of 1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is MVHUMHIFXOULAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12-4-3-5-16(13(12)2)21-11-15(10-17(21)22)18(23)20-8-6-14(7-9-20)19(24)25/h3-5,14-15H,6-11H2,1-2H3,(H,24,25).
What are the key properties of 1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid?
1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119136682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).