4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid

C17H23NO3 — CID 114421816

IUPAC4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid
SMILESCc1cc(C)c(C(=O)N2CCC(C)CC2C(=O)O)c(C)c1
InChIInChI=1S/C17H23NO3/c1-10-5-6-18(14(9-10)17(20)21)16(19)15-12(3)7-11(2)8-13(15)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyAITGNKWWEAOIFG-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.94
Rot. Bonds2

About 4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid

4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid (PubChem CID 114421816) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid
PubChem CID114421816
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid
SMILESCc1cc(C)c(C(=O)N2CCC(C)CC2C(=O)O)c(C)c1
InChIInChI=1S/C17H23NO3/c1-10-5-6-18(14(9-10)17(20)21)16(19)15-12(3)7-11(2)8-13(15)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyAITGNKWWEAOIFG-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4,6-trimethylbenzoyl)pyrrolidine-2-carboxylic acid
CID 15324304
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114421096
1-(2,5-dichlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421356
4-methyl-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidine-2-carboxylic acid
CID 114421398
1-[(3-fluoro-5-methylphenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425698
1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421364
1-(3-chlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421672
4-methyl-1-[methyl-(4-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 114425505
1-(4-chloro-2-fluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421066
1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114421311
1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426307
1-(3-methoxybenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421987

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid (CID 114421816) is 4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid is Cc1cc(C)c(C(=O)N2CCC(C)CC2C(=O)O)c(C)c1.
What is the InChIKey of 4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid?
The InChIKey is AITGNKWWEAOIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-10-5-6-18(14(9-10)17(20)21)16(19)15-12(3)7-11(2)8-13(15)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,20,21).
What are the key properties of 4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid?
4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,4,6-trimethylbenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114421816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).