1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid

C20H24N2O4 — CID 119251390

IUPAC1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1ccc(-n2c(C)ccc2C)c(C(=O)N2CCC(O)(C(=O)O)CC2)c1
InChIInChI=1S/C20H24N2O4/c1-13-4-7-17(22-14(2)5-6-15(22)3)16(12-13)18(23)21-10-8-20(26,9-11-21)19(24)25/h4-7,12,26H,8-11H2,1-3H3,(H,24,25)
InChIKeyJJQGJBSPRGDREZ-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.45
Rot. Bonds3

About 1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid

1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119251390) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119251390
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1ccc(-n2c(C)ccc2C)c(C(=O)N2CCC(O)(C(=O)O)CC2)c1
InChIInChI=1S/C20H24N2O4/c1-13-4-7-17(22-14(2)5-6-15(22)3)16(12-13)18(23)21-10-8-20(26,9-11-21)19(24)25/h4-7,12,26H,8-11H2,1-3H3,(H,24,25)
InChIKeyJJQGJBSPRGDREZ-UHFFFAOYSA-N
XLogP2.45
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251590
(3aS,7aS)-2-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626717
1-(2,5-dimethylfuran-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251953
1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251307
1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250906
1-(2-bromo-5-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81110057
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-5-methylbenzoic acid
CID 79884479
4-hydroxy-1-(2,4,5-trimethoxybenzoyl)piperidine-4-carboxylic acid
CID 119251705
(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
1-(2,4-dichlorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251616
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119252038

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid (CID 119251390) is 1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid is Cc1ccc(-n2c(C)ccc2C)c(C(=O)N2CCC(O)(C(=O)O)CC2)c1.
What is the InChIKey of 1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is JJQGJBSPRGDREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-4-7-17(22-14(2)5-6-15(22)3)16(12-13)18(23)21-10-8-20(26,9-11-21)19(24)25/h4-7,12,26H,8-11H2,1-3H3,(H,24,25).
What are the key properties of 1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119251390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).