[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate

C15H19NO3 — CID 8760100

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-12(2)10-15(18)19-11-14(17)16-9-8-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3,(H,16,17)
InChIKeyQZADRCUFHNRPLE-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.85
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate

[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate (PubChem CID 8760100) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate
PubChem CID8760100
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-12(2)10-15(18)19-11-14(17)16-9-8-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3,(H,16,17)
InChIKeyQZADRCUFHNRPLE-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.85
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-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate
CID 8759577
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)acetamide
CID 112604896
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514470
[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290919
[2-oxo-2-(2-phenylethylamino)ethyl] (2R)-2-phenylbutanoate
CID 7811561
methyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 15006667
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
CID 2714989
[2-oxo-2-(2-phenylethylamino)ethyl] pyridine-4-carboxylate
CID 3483038
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-(2-phenylethyl)acetamide
CID 16544849
[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 135373343

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate (CID 8760100) is [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate?
The InChIKey is QZADRCUFHNRPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12(2)10-15(18)19-11-14(17)16-9-8-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3,(H,16,17).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate has a molecular weight of 261.32 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 8760100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).