ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate

C13H16N2O3 — CID 137292169

IUPACethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate
SMILESCCOC(=O)C(/C(N)=N/c1ccccc1)=C(\C)O
InChIInChI=1S/C13H16N2O3/c1-3-18-13(17)11(9(2)16)12(14)15-10-7-5-4-6-8-10/h4-8,16H,3H2,1-2H3,(H2,14,15)/b11-9+
InChIKeyBWBHZTSMQIUVSP-PKNBQFBNSA-N
MW248.28 g/mol
LogP2.07
Rot. Bonds4

About ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate

ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate (PubChem CID 137292169) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate
PubChem CID137292169
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate
SMILESCCOC(=O)C(/C(N)=N/c1ccccc1)=C(\C)O
InChIInChI=1S/C13H16N2O3/c1-3-18-13(17)11(9(2)16)12(14)15-10-7-5-4-6-8-10/h4-8,16H,3H2,1-2H3,(H2,14,15)/b11-9+
InChIKeyBWBHZTSMQIUVSP-PKNBQFBNSA-N
XLogP2.07
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate (CID 137292169) is ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate is CCOC(=O)C(/C(N)=N/c1ccccc1)=C(\C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate?
The InChIKey is BWBHZTSMQIUVSP-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-18-13(17)11(9(2)16)12(14)15-10-7-5-4-6-8-10/h4-8,16H,3H2,1-2H3,(H2,14,15)/b11-9+.
What are the key properties of ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate?
ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-(N'-phenylcarbamimidoyl)but-2-enoate is sourced from PubChem (CID 137292169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).