ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate

C13H14N2O4 — CID 173301487

IUPACethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(C=NC(N)=O)=C(O)c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-2-19-12(17)10(8-15-13(14)18)11(16)9-6-4-3-5-7-9/h3-8,16H,2H2,1H3,(H2,14,18)
InChIKeyUNIOLHBGWZQWCI-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.67
Rot. Bonds4

About ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate

ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate (PubChem CID 173301487) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
PubChem CID173301487
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Nameethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(C=NC(N)=O)=C(O)c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-2-19-12(17)10(8-15-13(14)18)11(16)9-6-4-3-5-7-9/h3-8,16H,2H2,1H3,(H2,14,18)
InChIKeyUNIOLHBGWZQWCI-UHFFFAOYSA-N
XLogP1.67
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.67
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-2-[[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135529798
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
CID 135417313
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
CID 136776858
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid
CID 135837105
ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135480119
ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135837174
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135401816
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate
CID 135441648
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate (CID 173301487) is ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate is CCOC(=O)C(C=NC(N)=O)=C(O)c1ccccc1.
What is the InChIKey of ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate?
The InChIKey is UNIOLHBGWZQWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-19-12(17)10(8-15-13(14)18)11(16)9-6-4-3-5-7-9/h3-8,16H,2H2,1H3,(H2,14,18).
What are the key properties of ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate?
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate has a molecular weight of 262.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 173301487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).