4-oxo-4-(1-phenylethylamino)but-2-enoate

C12H12NO3- — CID 4157089

IUPAC4-oxo-4-(1-phenylethylamino)but-2-enoate
SMILESCC(NC(=O)C=CC(=O)[O-])c1ccccc1
InChIInChI=1S/C12H13NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-9H,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyYBCNEBVTRKGSFM-UHFFFAOYSA-M
MW218.23 g/mol
LogP0.17
Rot. Bonds4

About 4-oxo-4-(1-phenylethylamino)but-2-enoate

4-oxo-4-(1-phenylethylamino)but-2-enoate (PubChem CID 4157089) has the molecular formula C12H12NO3- and a molecular weight of 218.23 g/mol. Its IUPAC name is 4-oxo-4-(1-phenylethylamino)but-2-enoate.

Molecular Properties

Compound Name4-oxo-4-(1-phenylethylamino)but-2-enoate
PubChem CID4157089
Molecular FormulaC12H12NO3-
Molecular Weight218.23 g/mol
Exact Mass218.08
IUPAC Name4-oxo-4-(1-phenylethylamino)but-2-enoate
SMILESCC(NC(=O)C=CC(=O)[O-])c1ccccc1
InChIInChI=1S/C12H13NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-9H,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyYBCNEBVTRKGSFM-UHFFFAOYSA-M
XLogP0.17
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.17
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

(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(E)-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 898567
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium
CID 110183024
(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid
CID 81405174
(E)-3-phenyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]prop-2-enamide
CID 51411566
[(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate
CID 50937000
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784
(E)-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17393178

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-phenylethylamino)but-2-enoate?
The IUPAC name of 4-oxo-4-(1-phenylethylamino)but-2-enoate (CID 4157089) is 4-oxo-4-(1-phenylethylamino)but-2-enoate.
What is the SMILES notation for 4-oxo-4-(1-phenylethylamino)but-2-enoate?
The canonical SMILES for 4-oxo-4-(1-phenylethylamino)but-2-enoate is CC(NC(=O)C=CC(=O)[O-])c1ccccc1.
What is the InChIKey of 4-oxo-4-(1-phenylethylamino)but-2-enoate?
The InChIKey is YBCNEBVTRKGSFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-9H,1H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 4-oxo-4-(1-phenylethylamino)but-2-enoate?
4-oxo-4-(1-phenylethylamino)but-2-enoate has a molecular weight of 218.23 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-phenylethylamino)but-2-enoate is sourced from PubChem (CID 4157089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).