[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C18H19ClFNO4 — CID 3966473

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFNO4/c19-14-8-13(4-5-15(14)20)21-16(22)9-25-18(24)12-6-10-2-1-3-11(7-12)17(10)23/h4-5,8,10-12H,1-3,6-7,9H2,(H,21,22)
InChIKeyWCUYRIYFWIBAIB-UHFFFAOYSA-N
MW367.80 g/mol
LogP3.36
Rot. Bonds4

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 3966473) has the molecular formula C18H19ClFNO4 and a molecular weight of 367.80 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID3966473
Molecular FormulaC18H19ClFNO4
Molecular Weight367.80 g/mol
Exact Mass367.10
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFNO4/c19-14-8-13(4-5-15(14)20)21-16(22)9-25-18(24)12-6-10-2-1-3-11(7-12)17(10)23/h4-5,8,10-12H,1-3,6-7,9H2,(H,21,22)
InChIKeyWCUYRIYFWIBAIB-UHFFFAOYSA-N
XLogP3.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2431096
[2-[[2-[4-Chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16274161
[2-(3-Fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16304554
(2-Anilino-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16304613
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2355202
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2427105
[1-(3-Chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 3650521
[2-(2-Methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16298681
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate
CID 4854954
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42898212
[2-(3-Acetamidoanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16499252
N-(3-chloro-4-fluorophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 2966533

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 3966473) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is WCUYRIYFWIBAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO4/c19-14-8-13(4-5-15(14)20)21-16(22)9-25-18(24)12-6-10-2-1-3-11(7-12)17(10)23/h4-5,8,10-12H,1-3,6-7,9H2,(H,21,22).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 367.80 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 3966473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).