6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid

C21H29NO4 — CID 122113933

IUPAC6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)CCCC(=O)N2CC(C(=O)O)CCC2C)c(C)c1
InChIInChI=1S/C21H29NO4/c1-13-10-14(2)20(15(3)11-13)18(23)6-5-7-19(24)22-12-17(21(25)26)9-8-16(22)4/h10-11,16-17H,5-9,12H2,1-4H3,(H,25,26)
InChIKeyABDCOLAFIQKUPB-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.68
Rot. Bonds6

About 6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid

6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid (PubChem CID 122113933) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid
PubChem CID122113933
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)CCCC(=O)N2CC(C(=O)O)CCC2C)c(C)c1
InChIInChI=1S/C21H29NO4/c1-13-10-14(2)20(15(3)11-13)18(23)6-5-7-19(24)22-12-17(21(25)26)9-8-16(22)4/h10-11,16-17H,5-9,12H2,1-4H3,(H,25,26)
InChIKeyABDCOLAFIQKUPB-UHFFFAOYSA-N
XLogP3.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-1-[3-(3-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122083730
6-methyl-1-[5-oxo-5-(propan-2-ylamino)pentanoyl]piperidine-3-carboxylic acid
CID 122113639
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid
CID 122084023
6-methyl-1-[3-(2-methylanilino)propanoyl]piperidine-3-carboxylic acid
CID 122113359
6-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
CID 122083544
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
1-[3-(4-methoxyphenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083922
6-methyl-1-(3-naphthalen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 122113865
6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 122114466
1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122114359
6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
CID 122113753
1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083841

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid (CID 122113933) is 6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid is Cc1cc(C)c(C(=O)CCCC(=O)N2CC(C(=O)O)CCC2C)c(C)c1.
What is the InChIKey of 6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid?
The InChIKey is ABDCOLAFIQKUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-13-10-14(2)20(15(3)11-13)18(23)6-5-7-19(24)22-12-17(21(25)26)9-8-16(22)4/h10-11,16-17H,5-9,12H2,1-4H3,(H,25,26).
What are the key properties of 6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid?
6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122113933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).