[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate

C17H16FNO3 — CID 9386501

IUPAC[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1F
InChIInChI=1S/C17H16FNO3/c1-12-7-8-14(9-15(12)18)17(21)22-11-16(20)19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyJWTSTLVNWMUDOV-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.61
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386501) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386501
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1F
InChIInChI=1S/C17H16FNO3/c1-12-7-8-14(9-15(12)18)17(21)22-11-16(20)19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyJWTSTLVNWMUDOV-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate
CID 9386992
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386534
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35189978
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386542
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519930
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387148

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386501) is [2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1F.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is JWTSTLVNWMUDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-12-7-8-14(9-15(12)18)17(21)22-11-16(20)19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 301.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).