[2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate

C15H20FNO4 — CID 7887676

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc(OC)cc1F
InChIInChI=1S/C15H20FNO4/c1-4-10(5-2)17-14(18)9-21-15(19)12-7-6-11(20-3)8-13(12)16/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyXFUAMZAJTWIODW-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.30
Rot. Bonds7

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate (PubChem CID 7887676) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate
PubChem CID7887676
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc(OC)cc1F
InChIInChI=1S/C15H20FNO4/c1-4-10(5-2)17-14(18)9-21-15(19)12-7-6-11(20-3)8-13(12)16/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyXFUAMZAJTWIODW-UHFFFAOYSA-N
XLogP2.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 7491086
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887713
[2-(4-ethylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887494
[2-(cyclopropylamino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887546
2-fluoro-N-(1-hydroxybutan-2-yl)-4-methoxybenzamide
CID 103604548
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200265
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 9063282
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509389
[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887503
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-fluoro-4-methoxybenzoate
CID 40666503
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide
CID 102883156
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 9063268

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate (CID 7887676) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate is CCC(CC)NC(=O)COC(=O)c1ccc(OC)cc1F.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate?
The InChIKey is XFUAMZAJTWIODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-4-10(5-2)17-14(18)9-21-15(19)12-7-6-11(20-3)8-13(12)16/h6-8,10H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate has a molecular weight of 297.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7887676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).