1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid

C18H23NO4 — CID 119349394

IUPAC1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H23NO4/c1-12-3-4-13(2)15(11-12)16(20)5-6-17(21)19-9-7-14(8-10-19)18(22)23/h3-4,11,14H,5-10H2,1-2H3,(H,22,23)
InChIKeyCFMGKFHALGELRP-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.59
Rot. Bonds5

About 1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid

1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid (PubChem CID 119349394) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
PubChem CID119349394
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H23NO4/c1-12-3-4-13(2)15(11-12)16(20)5-6-17(21)19-9-7-14(8-10-19)18(22)23/h3-4,11,14H,5-10H2,1-2H3,(H,22,23)
InChIKeyCFMGKFHALGELRP-UHFFFAOYSA-N
XLogP2.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950
1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
CID 134023990
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975
1-(2,5-dimethylphenyl)-4-[3-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119490854
1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 18104419
1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione
CID 134033971
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
CID 78803734
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9372365
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride
CID 120748137
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
CID 120743782

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid (CID 119349394) is 1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid is Cc1ccc(C)c(C(=O)CCC(=O)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid?
The InChIKey is CFMGKFHALGELRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-3-4-13(2)15(11-12)16(20)5-6-17(21)19-9-7-14(8-10-19)18(22)23/h3-4,11,14H,5-10H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid?
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119349394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).