1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid

C16H21NO3 — CID 122119554

IUPAC1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C16H21NO3/c1-10-4-5-14(12(3)6-10)15(18)17-8-11(2)7-13(9-17)16(19)20/h4-6,11,13H,7-9H2,1-3H3,(H,19,20)
InChIKeyAVCDHIJMPKAMHR-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.49
Rot. Bonds2

About 1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid

1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119554) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122119554
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C16H21NO3/c1-10-4-5-14(12(3)6-10)15(18)17-8-11(2)7-13(9-17)16(19)20/h4-6,11,13H,7-9H2,1-3H3,(H,19,20)
InChIKeyAVCDHIJMPKAMHR-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122118920
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
1-(2,5-dimethoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119203
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118292
1-[(4-methoxycarbonyl-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102328
1-(3-fluoro-5-methylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118872
1-(5-fluoro-2-iodobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118403
1-[[4-(dimethylcarbamoyl)-3-methylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102456
1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122726
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid (CID 122119554) is 1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid is Cc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is AVCDHIJMPKAMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-4-5-14(12(3)6-10)15(18)17-8-11(2)7-13(9-17)16(19)20/h4-6,11,13H,7-9H2,1-3H3,(H,19,20).
What are the key properties of 1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid?
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).