methyl (E)-2-benzamidobut-2-enoate

C12H13NO3 — CID 569558

IUPACmethyl (E)-2-benzamidobut-2-enoate
SMILESC/C=C(/NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C12H13NO3/c1-3-10(12(15)16-2)13-11(14)9-7-5-4-6-8-9/h3-8H,1-2H3,(H,13,14)/b10-3+
InChIKeyFSFWJOZYIFJPAO-XCVCLJGOSA-N
MW219.24 g/mol
LogP1.49
Rot. Bonds3

About methyl (E)-2-benzamidobut-2-enoate

methyl (E)-2-benzamidobut-2-enoate (PubChem CID 569558) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl (E)-2-benzamidobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-benzamidobut-2-enoate
PubChem CID569558
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl (E)-2-benzamidobut-2-enoate
SMILESC/C=C(/NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C12H13NO3/c1-3-10(12(15)16-2)13-11(14)9-7-5-4-6-8-9/h3-8H,1-2H3,(H,13,14)/b10-3+
InChIKeyFSFWJOZYIFJPAO-XCVCLJGOSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.49
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

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Ethyl Hippurate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-benzamidobut-2-enoate?
The IUPAC name of methyl (E)-2-benzamidobut-2-enoate (CID 569558) is methyl (E)-2-benzamidobut-2-enoate.
What is the SMILES notation for methyl (E)-2-benzamidobut-2-enoate?
The canonical SMILES for methyl (E)-2-benzamidobut-2-enoate is C/C=C(/NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-benzamidobut-2-enoate?
The InChIKey is FSFWJOZYIFJPAO-XCVCLJGOSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-10(12(15)16-2)13-11(14)9-7-5-4-6-8-9/h3-8H,1-2H3,(H,13,14)/b10-3+.
What are the key properties of methyl (E)-2-benzamidobut-2-enoate?
methyl (E)-2-benzamidobut-2-enoate has a molecular weight of 219.24 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-benzamidobut-2-enoate is sourced from PubChem (CID 569558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).