[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate

C17H22FNO3 — CID 2435257

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1F
InChIInChI=1S/C17H22FNO3/c1-12-6-8-14(10-15(12)18)19-16(20)11-22-17(21)9-7-13-4-2-3-5-13/h6,8,10,13H,2-5,7,9,11H2,1H3,(H,19,20)
InChIKeyJUYMTNXWVYIPFC-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.59
Rot. Bonds6

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 2435257) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID2435257
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1F
InChIInChI=1S/C17H22FNO3/c1-12-6-8-14(10-15(12)18)19-16(20)11-22-17(21)9-7-13-4-2-3-5-13/h6,8,10,13H,2-5,7,9,11H2,1H3,(H,19,20)
InChIKeyJUYMTNXWVYIPFC-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751597
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580497
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950680
[2-(3-chloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2386731
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 3952183
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751571
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815750
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2521687
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7758895
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874560

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate (CID 2435257) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate is Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is JUYMTNXWVYIPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-12-6-8-14(10-15(12)18)19-16(20)11-22-17(21)9-7-13-4-2-3-5-13/h6,8,10,13H,2-5,7,9,11H2,1H3,(H,19,20).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 307.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 2435257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).