4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

C18H20F3NO5 — CID 123828852

IUPAC4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)O)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H20F3NO5/c1-2-27-16(24)10-15(23)12-7-8-22(17(25)26)14(9-12)11-3-5-13(6-4-11)18(19,20)21/h3-6,12,14H,2,7-10H2,1H3,(H,25,26)
InChIKeyUCLVMJGCXQSTLQ-UHFFFAOYSA-N
MW387.35 g/mol
LogP3.66
Rot. Bonds5

About 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 123828852) has the molecular formula C18H20F3NO5 and a molecular weight of 387.35 g/mol. Its IUPAC name is 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID123828852
Molecular FormulaC18H20F3NO5
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Name4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)O)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H20F3NO5/c1-2-27-16(24)10-15(23)12-7-8-22(17(25)26)14(9-12)11-3-5-13(6-4-11)18(19,20)21/h3-6,12,14H,2,7-10H2,1H3,(H,25,26)
InChIKeyUCLVMJGCXQSTLQ-UHFFFAOYSA-N
XLogP3.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 66732092
2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123644575
(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid
CID 141283032
methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 66731733
1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66732667
2-(4-tert-butylphenyl)piperidine-1,4-dicarboxylic acid
CID 66732406
2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123225680
4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 67082647
ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate
CID 66732538
methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68500335
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 66731991
methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 68503034

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (CID 123828852) is 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is CCOC(=O)CC(=O)C1CCN(C(=O)O)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is UCLVMJGCXQSTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO5/c1-2-27-16(24)10-15(23)12-7-8-22(17(25)26)14(9-12)11-3-5-13(6-4-11)18(19,20)21/h3-6,12,14H,2,7-10H2,1H3,(H,25,26).
What are the key properties of 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 387.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123828852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).