ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate

C17H17ClF3NO4 — CID 175734181

IUPACethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C17H17ClF3NO4/c1-3-26-16(25)11-6-9(2)22(8-14(11)23)15(24)10-4-5-13(18)12(7-10)17(19,20)21/h4-5,7,9,11H,3,6,8H2,1-2H3/t9-,11?/m1/s1
InChIKeyDTUJJFADIUBOGH-BFHBGLAWSA-N
MW391.77 g/mol
LogP3.34
Rot. Bonds3

About ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate

ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate (PubChem CID 175734181) has the molecular formula C17H17ClF3NO4 and a molecular weight of 391.77 g/mol. Its IUPAC name is ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate
PubChem CID175734181
Molecular FormulaC17H17ClF3NO4
Molecular Weight391.77 g/mol
Exact Mass391.08
IUPAC Nameethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C17H17ClF3NO4/c1-3-26-16(25)11-6-9(2)22(8-14(11)23)15(24)10-4-5-13(18)12(7-10)17(19,20)21/h4-5,7,9,11H,3,6,8H2,1-2H3/t9-,11?/m1/s1
InChIKeyDTUJJFADIUBOGH-BFHBGLAWSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 53.34
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

ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 167100491
ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 175466932
(3-aminoazetidin-1-yl)-[4-chloro-3-(trifluoromethyl)phenyl]methanone
CID 171678646
ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 84579394
(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167248572
ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554734
diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 71669607
ethyl 1-(2,3-dihydro-1H-indene-5-carbonyl)-3-oxopiperidine-4-carboxylate
CID 112533706
5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide
CID 166985863
(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 166985916
methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate
CID 166985939
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate?
The IUPAC name of ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate (CID 175734181) is ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate?
The canonical SMILES for ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate is CCOC(=O)C1C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1=O.
What is the InChIKey of ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate?
The InChIKey is DTUJJFADIUBOGH-BFHBGLAWSA-N. The full InChI is InChI=1S/C17H17ClF3NO4/c1-3-26-16(25)11-6-9(2)22(8-14(11)23)15(24)10-4-5-13(18)12(7-10)17(19,20)21/h4-5,7,9,11H,3,6,8H2,1-2H3/t9-,11?/m1/s1.
What are the key properties of ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate?
ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate has a molecular weight of 391.77 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate is sourced from PubChem (CID 175734181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).