[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C13H13FN2O4 — CID 8021224

IUPAC[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(=O)NNC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C13H13FN2O4/c1-9(17)15-16-12(18)8-20-13(19)6-5-10-3-2-4-11(14)7-10/h2-7H,8H2,1H3,(H,15,17)(H,16,18)/b6-5+
InChIKeyLTVTYVZAWHRKHY-AATRIKPKSA-N
MW280.26 g/mol
LogP0.55
Rot. Bonds4

About [2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 8021224) has the molecular formula C13H13FN2O4 and a molecular weight of 280.26 g/mol. Its IUPAC name is [2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID8021224
Molecular FormulaC13H13FN2O4
Molecular Weight280.26 g/mol
Exact Mass280.09
IUPAC Name[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(=O)NNC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C13H13FN2O4/c1-9(17)15-16-12(18)8-20-13(19)6-5-10-3-2-4-11(14)7-10/h2-7H,8H2,1H3,(H,15,17)(H,16,18)/b6-5+
InChIKeyLTVTYVZAWHRKHY-AATRIKPKSA-N
XLogP0.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4157005
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630002
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786132
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230953
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 16525239
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021262
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786183
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786184
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021316
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021412

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 8021224) is [2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is CC(=O)NNC(=O)COC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of [2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is LTVTYVZAWHRKHY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-9(17)15-16-12(18)8-20-13(19)6-5-10-3-2-4-11(14)7-10/h2-7H,8H2,1H3,(H,15,17)(H,16,18)/b6-5+.
What are the key properties of [2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 280.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8021224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).