1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid

C18H23NO4 — CID 119349834

IUPAC1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(=O)CCC(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H23NO4/c1-2-13-3-5-14(6-4-13)16(20)7-8-17(21)19-11-9-15(10-12-19)18(22)23/h3-6,15H,2,7-12H2,1H3,(H,22,23)
InChIKeyBIPRSJPPNFBFLI-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.54
Rot. Bonds6

About 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid

1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid (PubChem CID 119349834) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
PubChem CID119349834
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(=O)CCC(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H23NO4/c1-2-13-3-5-14(6-4-13)16(20)7-8-17(21)19-11-9-15(10-12-19)18(22)23/h3-6,15H,2,7-12H2,1H3,(H,22,23)
InChIKeyBIPRSJPPNFBFLI-UHFFFAOYSA-N
XLogP2.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354317
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 95157083
N-cyclopropyl-2-[4-[4-(4-ethylphenyl)-4-oxobutanoyl]piperazin-1-yl]propanamide
CID 51299602
ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate
CID 78782505
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 78809037
1-(4-ethylphenyl)-4-[4-(furan-3-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 32528448
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 27259279
1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione
CID 27757239
1-(4-ethylphenyl)-4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 120824300
1-(4-ethylphenyl)-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]butane-1,4-dione
CID 55517872
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid (CID 119349834) is 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid is CCc1ccc(C(=O)CCC(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid?
The InChIKey is BIPRSJPPNFBFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-13-3-5-14(6-4-13)16(20)7-8-17(21)19-11-9-15(10-12-19)18(22)23/h3-6,15H,2,7-12H2,1H3,(H,22,23).
What are the key properties of 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid?
1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119349834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).