methyl 2-benzamido-3-methylbut-2-enoate

C13H15NO3 — CID 657545

IUPACmethyl 2-benzamido-3-methylbut-2-enoate
SMILESCOC(=O)C(NC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C13H15NO3/c1-9(2)11(13(16)17-3)14-12(15)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,14,15)
InChIKeyQDGPMUHTLVHFAR-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.88
Rot. Bonds3

About methyl 2-benzamido-3-methylbut-2-enoate

methyl 2-benzamido-3-methylbut-2-enoate (PubChem CID 657545) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-benzamido-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-benzamido-3-methylbut-2-enoate
PubChem CID657545
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-benzamido-3-methylbut-2-enoate
SMILESCOC(=O)C(NC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C13H15NO3/c1-9(2)11(13(16)17-3)14-12(15)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,14,15)
InChIKeyQDGPMUHTLVHFAR-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-3-methylbut-2-enoate?
The IUPAC name of methyl 2-benzamido-3-methylbut-2-enoate (CID 657545) is methyl 2-benzamido-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-benzamido-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-benzamido-3-methylbut-2-enoate is COC(=O)C(NC(=O)c1ccccc1)=C(C)C.
What is the InChIKey of methyl 2-benzamido-3-methylbut-2-enoate?
The InChIKey is QDGPMUHTLVHFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(2)11(13(16)17-3)14-12(15)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,14,15).
What are the key properties of methyl 2-benzamido-3-methylbut-2-enoate?
methyl 2-benzamido-3-methylbut-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-3-methylbut-2-enoate is sourced from PubChem (CID 657545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).