ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C16H16F3NO4 — CID 84579394

IUPACethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1=O
InChIInChI=1S/C16H16F3NO4/c1-2-24-15(23)11-7-8-20(9-13(11)21)14(22)10-5-3-4-6-12(10)16(17,18)19/h3-6,11H,2,7-9H2,1H3
InChIKeyBAAVGQPYPFVHKV-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.30
Rot. Bonds3

About ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 84579394) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID84579394
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Nameethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1=O
InChIInChI=1S/C16H16F3NO4/c1-2-24-15(23)11-7-8-20(9-13(11)21)14(22)10-5-3-4-6-12(10)16(17,18)19/h3-6,11H,2,7-9H2,1H3
InChIKeyBAAVGQPYPFVHKV-UHFFFAOYSA-N
XLogP2.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133056682
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133060225
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
3-ethyl-1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 114508244
ethyl 1-(2,3-dihydro-1H-indene-5-carbonyl)-3-oxopiperidine-4-carboxylate
CID 112533706
[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 106838854
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
(4-methylazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 84581077

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 84579394) is ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1=O.
What is the InChIKey of ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is BAAVGQPYPFVHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-2-24-15(23)11-7-8-20(9-13(11)21)14(22)10-5-3-4-6-12(10)16(17,18)19/h3-6,11H,2,7-9H2,1H3.
What are the key properties of ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 343.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 84579394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).