phenacyl 4-(methylamino)but-2-enoate

C13H15NO3 — CID 141055627

IUPACphenacyl 4-(methylamino)but-2-enoate
SMILESCNCC=CC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-14-9-5-8-13(16)17-10-12(15)11-6-3-2-4-7-11/h2-8,14H,9-10H2,1H3
InChIKeySNBOKWDVZCUJET-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.19
Rot. Bonds6

About phenacyl 4-(methylamino)but-2-enoate

phenacyl 4-(methylamino)but-2-enoate (PubChem CID 141055627) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is phenacyl 4-(methylamino)but-2-enoate.

Molecular Properties

Compound Namephenacyl 4-(methylamino)but-2-enoate
PubChem CID141055627
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namephenacyl 4-(methylamino)but-2-enoate
SMILESCNCC=CC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-14-9-5-8-13(16)17-10-12(15)11-6-3-2-4-7-11/h2-8,14H,9-10H2,1H3
InChIKeySNBOKWDVZCUJET-UHFFFAOYSA-N
XLogP1.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate
CID 39753581
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
2-phenacyloxy-1-phenylethanone
CID 12781821
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
O-phenacyl N,N-dimethylcarbamothioate
CID 88793573
methyl phenacyl hydrogen phosphate
CID 151367675
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
CID 2507898

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-(methylamino)but-2-enoate?
The IUPAC name of phenacyl 4-(methylamino)but-2-enoate (CID 141055627) is phenacyl 4-(methylamino)but-2-enoate.
What is the SMILES notation for phenacyl 4-(methylamino)but-2-enoate?
The canonical SMILES for phenacyl 4-(methylamino)but-2-enoate is CNCC=CC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 4-(methylamino)but-2-enoate?
The InChIKey is SNBOKWDVZCUJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-14-9-5-8-13(16)17-10-12(15)11-6-3-2-4-7-11/h2-8,14H,9-10H2,1H3.
What are the key properties of phenacyl 4-(methylamino)but-2-enoate?
phenacyl 4-(methylamino)but-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-(methylamino)but-2-enoate is sourced from PubChem (CID 141055627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).