[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate

C12H9F2NO3 — CID 8807791

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate
SMILESC#CCNC(=O)COC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H9F2NO3/c1-2-3-15-11(16)7-18-12(17)8-4-9(13)6-10(14)5-8/h1,4-6H,3,7H2,(H,15,16)
InChIKeyAQUBOBWGYJWHOC-UHFFFAOYSA-N
MW253.20 g/mol
LogP0.87
Rot. Bonds4

About [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate (PubChem CID 8807791) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate
PubChem CID8807791
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate
SMILESC#CCNC(=O)COC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H9F2NO3/c1-2-3-15-11(16)7-18-12(17)8-4-9(13)6-10(14)5-8/h1,4-6H,3,7H2,(H,15,16)
InChIKeyAQUBOBWGYJWHOC-UHFFFAOYSA-N
XLogP0.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate
CID 9228714
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
CID 9017294
diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate
CID 8886180
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807853
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 28593523
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55546370
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 50929658
[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate
CID 9229617
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
CID 8841118
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-chloro-2-hydroxybenzoate
CID 9286346
[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 9342415

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate (CID 8807791) is [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate is C#CCNC(=O)COC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate?
The InChIKey is AQUBOBWGYJWHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c1-2-3-15-11(16)7-18-12(17)8-4-9(13)6-10(14)5-8/h1,4-6H,3,7H2,(H,15,16).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate has a molecular weight of 253.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate is sourced from PubChem (CID 8807791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).