methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate

C10H18NO7P — CID 135504669

IUPACmethyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(/O)OC)/P(=O)(OCC)OCC
InChIInChI=1S/C10H18NO7P/c1-5-17-19(14,18-6-2)8(11)7(9(12)15-3)10(13)16-4/h11-12H,5-6H2,1-4H3/b9-7-,11-8+
InChIKeyXZIQVWSBPVITOZ-BYSFRFKNSA-N
MW295.23 g/mol
LogP1.82
Rot. Bonds8

About methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate

methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate (PubChem CID 135504669) has the molecular formula C10H18NO7P and a molecular weight of 295.23 g/mol. Its IUPAC name is methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate
PubChem CID135504669
Molecular FormulaC10H18NO7P
Molecular Weight295.23 g/mol
Exact Mass295.08
IUPAC Namemethyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(/O)OC)/P(=O)(OCC)OCC
InChIInChI=1S/C10H18NO7P/c1-5-17-19(14,18-6-2)8(11)7(9(12)15-3)10(13)16-4/h11-12H,5-6H2,1-4H3/b9-7-,11-8+
InChIKeyXZIQVWSBPVITOZ-BYSFRFKNSA-N
XLogP1.82
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate (CID 135504669) is methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate is [H]/N=C(C(\C(=O)OC)=C(/O)OC)/P(=O)(OCC)OCC.
What is the InChIKey of methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate?
The InChIKey is XZIQVWSBPVITOZ-BYSFRFKNSA-N. The full InChI is InChI=1S/C10H18NO7P/c1-5-17-19(14,18-6-2)8(11)7(9(12)15-3)10(13)16-4/h11-12H,5-6H2,1-4H3/b9-7-,11-8+.
What are the key properties of methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate?
methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate has a molecular weight of 295.23 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(C-diethoxyphosphorylcarbonimidoyl)-3-hydroxy-3-methoxyprop-2-enoate is sourced from PubChem (CID 135504669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).