4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

C21H24N2O4 — CID 70733490

IUPAC4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCc1cc(C(=O)N2CCC(Cc3ccc(C(=O)O)cc3)C2)c(=O)n(C)c1C
InChIInChI=1S/C21H24N2O4/c1-13-10-18(19(24)22(3)14(13)2)20(25)23-9-8-16(12-23)11-15-4-6-17(7-5-15)21(26)27/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,26,27)
InChIKeyUAUUKPNBOIROSF-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.41
Rot. Bonds4

About 4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 70733490) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID70733490
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCc1cc(C(=O)N2CCC(Cc3ccc(C(=O)O)cc3)C2)c(=O)n(C)c1C
InChIInChI=1S/C21H24N2O4/c1-13-10-18(19(24)22(3)14(13)2)20(25)23-9-8-16(12-23)11-15-4-6-17(7-5-15)21(26)27/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,26,27)
InChIKeyUAUUKPNBOIROSF-UHFFFAOYSA-N
XLogP2.41
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870038
4-[[(3R)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870039
6-ethyl-3-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1,5-dimethylpyridin-2-one
CID 72888481
3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
CID 56872412
3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
CID 95552362
3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
CID 97140133
4-[[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70764751
4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889323
4-[[1-(2-oxo-1H-quinoline-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70737695
3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56890617
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95873674

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 70733490) is 4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is Cc1cc(C(=O)N2CCC(Cc3ccc(C(=O)O)cc3)C2)c(=O)n(C)c1C.
What is the InChIKey of 4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is UAUUKPNBOIROSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-10-18(19(24)22(3)14(13)2)20(25)23-9-8-16(12-23)11-15-4-6-17(7-5-15)21(26)27/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,26,27).
What are the key properties of 4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 368.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 70733490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).