5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid

C18H23NO4 — CID 122119448

IUPAC5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)CCC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H23NO4/c1-12-3-5-14(6-4-12)16(20)7-8-17(21)19-10-13(2)9-15(11-19)18(22)23/h3-6,13,15H,7-11H2,1-2H3,(H,22,23)
InChIKeyFFMACPYWEJLBCB-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.53
Rot. Bonds5

About 5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid

5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid (PubChem CID 122119448) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
PubChem CID122119448
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)CCC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H23NO4/c1-12-3-5-14(6-4-12)16(20)7-8-17(21)19-10-13(2)9-15(11-19)18(22)23/h3-6,13,15H,7-11H2,1-2H3,(H,22,23)
InChIKeyFFMACPYWEJLBCB-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118095
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid
CID 122117547
1-(4-methylphenyl)-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butane-1,4-dione
CID 55662229
1-(2-methylmorpholin-4-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110309987
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119751
1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354317
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
CID 122117884
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid (CID 122119448) is 5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid is Cc1ccc(C(=O)CCC(=O)N2CC(C)CC(C(=O)O)C2)cc1.
What is the InChIKey of 5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid?
The InChIKey is FFMACPYWEJLBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-3-5-14(6-4-12)16(20)7-8-17(21)19-10-13(2)9-15(11-19)18(22)23/h3-6,13,15H,7-11H2,1-2H3,(H,22,23).
What are the key properties of 5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid?
5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122119448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).