ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate

C13H16N2O3 — CID 112746820

IUPACethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C=C/CN)cc1
InChIInChI=1S/C13H16N2O3/c1-2-18-13(17)10-5-7-11(8-6-10)15-12(16)4-3-9-14/h3-8H,2,9,14H2,1H3,(H,15,16)/b4-3+
InChIKeyDUTDMVXKBKQWRW-ONEGZZNKSA-N
MW248.28 g/mol
LogP1.32
Rot. Bonds5

About ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate

ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate (PubChem CID 112746820) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate
PubChem CID112746820
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C=C/CN)cc1
InChIInChI=1S/C13H16N2O3/c1-2-18-13(17)10-5-7-11(8-6-10)15-12(16)4-3-9-14/h3-8H,2,9,14H2,1H3,(H,15,16)/b4-3+
InChIKeyDUTDMVXKBKQWRW-ONEGZZNKSA-N
XLogP1.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate
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CID 1223826

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate (CID 112746820) is ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C=C/CN)cc1.
What is the InChIKey of ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate?
The InChIKey is DUTDMVXKBKQWRW-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-18-13(17)10-5-7-11(8-6-10)15-12(16)4-3-9-14/h3-8H,2,9,14H2,1H3,(H,15,16)/b4-3+.
What are the key properties of ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate?
ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate has a molecular weight of 248.28 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate is sourced from PubChem (CID 112746820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).