[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate

C12H12FNO3 — CID 3394995

IUPAC[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
SMILESCNC(=O)COC(=O)C=Cc1cccc(F)c1
InChIInChI=1S/C12H12FNO3/c1-14-11(15)8-17-12(16)6-5-9-3-2-4-10(13)7-9/h2-7H,8H2,1H3,(H,14,15)
InChIKeyBKOSSBKXKAROMD-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.13
Rot. Bonds4

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

[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate (PubChem CID 3394995) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
PubChem CID3394995
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
SMILESCNC(=O)COC(=O)C=Cc1cccc(F)c1
InChIInChI=1S/C12H12FNO3/c1-14-11(15)8-17-12(16)6-5-9-3-2-4-10(13)7-9/h2-7H,8H2,1H3,(H,14,15)
InChIKeyBKOSSBKXKAROMD-UHFFFAOYSA-N
XLogP1.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230953
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630002
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786184
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786183
[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4157005
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786132
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide
CID 8830407
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021262
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 16525239
[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-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate (CID 3394995) is [2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate is CNC(=O)COC(=O)C=Cc1cccc(F)c1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is BKOSSBKXKAROMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-14-11(15)8-17-12(16)6-5-9-3-2-4-10(13)7-9/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of [2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 237.23 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 3394995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).