ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate

C13H15NO3 — CID 104503414

IUPACethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)9(2)8-10-4-6-11(7-5-10)12(14)15/h4-8H,3H2,1-2H3,(H2,14,15)/b9-8+
InChIKeyRNMWJTLIBWCNOO-CMDGGOBGSA-N
MW233.27 g/mol
LogP1.75
Rot. Bonds4

About ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate

ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate (PubChem CID 104503414) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
PubChem CID104503414
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)9(2)8-10-4-6-11(7-5-10)12(14)15/h4-8H,3H2,1-2H3,(H2,14,15)/b9-8+
InChIKeyRNMWJTLIBWCNOO-CMDGGOBGSA-N
XLogP1.75
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.75
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

ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
CID 158462256
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate
CID 69301248
4-(3-hydroxy-2-methylprop-1-enyl)benzamide
CID 79334325
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90439633
ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate
CID 59893520
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 139784419

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate (CID 104503414) is ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(C(N)=O)cc1.
What is the InChIKey of ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate?
The InChIKey is RNMWJTLIBWCNOO-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(16)9(2)8-10-4-6-11(7-5-10)12(14)15/h4-8H,3H2,1-2H3,(H2,14,15)/b9-8+.
What are the key properties of ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate?
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 104503414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).