ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate

C8H13NO3 — CID 135957281

IUPACethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate
SMILES[H]/N=C(C)/C(C(=O)OCC)=C(\O)C([2H])([2H])[2H]
InChIInChI=1S/C8H13NO3/c1-4-12-8(11)7(5(2)9)6(3)10/h9-10H,4H2,1-3H3/b7-6+,9-5+/i3D3
InChIKeyRUBQPZODTWDTRT-KKPVURLFSA-N
MW174.21 g/mol
LogP1.42
Rot. Bonds4

About ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate

ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate (PubChem CID 135957281) has the molecular formula C8H13NO3 and a molecular weight of 174.21 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate
PubChem CID135957281
Molecular FormulaC8H13NO3
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Nameethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate
SMILES[H]/N=C(C)/C(C(=O)OCC)=C(\O)C([2H])([2H])[2H]
InChIInChI=1S/C8H13NO3/c1-4-12-8(11)7(5(2)9)6(3)10/h9-10H,4H2,1-3H3/b7-6+,9-5+/i3D3
InChIKeyRUBQPZODTWDTRT-KKPVURLFSA-N
XLogP1.42
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 51.42
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'}

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Related Compounds

ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
CID 153192263
methyl 2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135420610
methyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135482629
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate
CID 155009615
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 2-amino-2-iminoacetate
CID 19017716
bromomethane;ethane;ethyl 2-iminopropanoate;toluene
CID 142411253
CID 159689459
CID 159689459
ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate
CID 146674628
ethyl 2-imino-3-sulfanylpropanoate
CID 23182282
ethyl 2-imino-3,3-dimethylbutanoate
CID 134381367

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate (CID 135957281) is ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate is [H]/N=C(C)/C(C(=O)OCC)=C(\O)C([2H])([2H])[2H].
What is the InChIKey of ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate?
The InChIKey is RUBQPZODTWDTRT-KKPVURLFSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-12-8(11)7(5(2)9)6(3)10/h9-10H,4H2,1-3H3/b7-6+,9-5+/i3D3.
What are the key properties of ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate?
ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate has a molecular weight of 174.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate is sourced from PubChem (CID 135957281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).