(4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate

C12H13NO3 — CID 175301597

IUPAC(4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate
SMILESC=C(CC(N)=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C12H13NO3/c1-9(7-11(13)14)16-12(15)8-10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H2,13,14)
InChIKeyHGSZDXBGOFRZRG-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.16
Rot. Bonds5

About (4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate

(4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate (PubChem CID 175301597) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate.

Molecular Properties

Compound Name(4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate
PubChem CID175301597
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate
SMILESC=C(CC(N)=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C12H13NO3/c1-9(7-11(13)14)16-12(15)8-10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H2,13,14)
InChIKeyHGSZDXBGOFRZRG-UHFFFAOYSA-N
XLogP1.16
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-ethoxyethenyl 2-phenylacetate
CID 11264222
(2-phenylacetyl) 2-phenylacetate;pyridine
CID 88818246
(2-phenylacetyl) propanoate
CID 91029268
CID 172801156
CID 172801156
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate
CID 173096574
(2-phenylacetyl) 2-benzyl-2-hydroxy-3-phenylpropanoate
CID 88805859
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
ethyl 2-phenylacetate
CID 7590
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
(2-phenylacetyl) butanoate
CID 54432060
(2-phenylacetyl) 2-aminobenzoate
CID 157127364

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate?
The IUPAC name of (4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate (CID 175301597) is (4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate.
What is the SMILES notation for (4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate?
The canonical SMILES for (4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate is C=C(CC(N)=O)OC(=O)Cc1ccccc1.
What is the InChIKey of (4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate?
The InChIKey is HGSZDXBGOFRZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9(7-11(13)14)16-12(15)8-10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H2,13,14).
What are the key properties of (4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate?
(4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate has a molecular weight of 219.24 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate is sourced from PubChem (CID 175301597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).