[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate

C12H10FNO3 — CID 9198504

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
SMILESC#CCNC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C12H10FNO3/c1-2-6-14-11(15)8-17-12(16)9-4-3-5-10(13)7-9/h1,3-5,7H,6,8H2,(H,14,15)
InChIKeyYKNCFTOOPOJUST-UHFFFAOYSA-N
MW235.21 g/mol
LogP0.73
Rot. Bonds4

About [2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate (PubChem CID 9198504) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
PubChem CID9198504
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
SMILESC#CCNC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C12H10FNO3/c1-2-6-14-11(15)8-17-12(16)9-4-3-5-10(13)7-9/h1,3-5,7H,6,8H2,(H,14,15)
InChIKeyYKNCFTOOPOJUST-UHFFFAOYSA-N
XLogP0.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.73
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] 3,5-difluorobenzoate
CID 8807791
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
CID 9017294
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198561
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236
2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 46860456
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
CID 8612564
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198596
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 8612523
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
CID 9330273
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate (CID 9198504) is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate is C#CCNC(=O)COC(=O)c1cccc(F)c1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate?
The InChIKey is YKNCFTOOPOJUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-2-6-14-11(15)8-17-12(16)9-4-3-5-10(13)7-9/h1,3-5,7H,6,8H2,(H,14,15).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate has a molecular weight of 235.21 g/mol, XLogP of 0.73, 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-fluorobenzoate is sourced from PubChem (CID 9198504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).