ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate

C9H18N3O6P — CID 11323884

IUPACethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate
SMILESCCOC(=O)C(/C(C)=N/NC(N)=O)P(=O)(OC)OC
InChIInChI=1S/C9H18N3O6P/c1-5-18-8(13)7(19(15,16-3)17-4)6(2)11-12-9(10)14/h7H,5H2,1-4H3,(H3,10,12,14)/b11-6+
InChIKeyZQYBDPWIVAISCE-IZZDOVSWSA-N
MW295.23 g/mol
LogP0.45
Rot. Bonds7

About ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate

ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate (PubChem CID 11323884) has the molecular formula C9H18N3O6P and a molecular weight of 295.23 g/mol. Its IUPAC name is ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate.

Molecular Properties

Compound Nameethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate
PubChem CID11323884
Molecular FormulaC9H18N3O6P
Molecular Weight295.23 g/mol
Exact Mass295.09
IUPAC Nameethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate
SMILESCCOC(=O)C(/C(C)=N/NC(N)=O)P(=O)(OC)OC
InChIInChI=1S/C9H18N3O6P/c1-5-18-8(13)7(19(15,16-3)17-4)6(2)11-12-9(10)14/h7H,5H2,1-4H3,(H3,10,12,14)/b11-6+
InChIKeyZQYBDPWIVAISCE-IZZDOVSWSA-N
XLogP0.45
TPSA129.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
CID 5385390
2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate
CID 10595495
methyl (3E)-3-(carbamoylhydrazinylidene)-2-[(2-ethoxy-2-oxoethyl)-methylamino]butanoate
CID 10924190
ethyl 2-acetamido-2-dimethoxyphosphorylacetate
CID 66524865
ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate
CID 10845739
ethyl (2S,3Z)-2-ethyl-3-(methoxycarbonylhydrazinylidene)butanoate
CID 7278066
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate
CID 3255004
diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate
CID 54763274
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
[(Z)-hexan-2-ylideneamino]urea
CID 6152474

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate?
The IUPAC name of ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate (CID 11323884) is ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate.
What is the SMILES notation for ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate?
The canonical SMILES for ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate is CCOC(=O)C(/C(C)=N/NC(N)=O)P(=O)(OC)OC.
What is the InChIKey of ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate?
The InChIKey is ZQYBDPWIVAISCE-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H18N3O6P/c1-5-18-8(13)7(19(15,16-3)17-4)6(2)11-12-9(10)14/h7H,5H2,1-4H3,(H3,10,12,14)/b11-6+.
What are the key properties of ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate?
ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate has a molecular weight of 295.23 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate is sourced from PubChem (CID 11323884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).