ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate

C12H22NO6P — CID 54022303

IUPACethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate
SMILESCCOC(=O)C(C=CCP(=O)(OCC)OCC)NC=O
InChIInChI=1S/C12H22NO6P/c1-4-17-12(15)11(13-10-14)8-7-9-20(16,18-5-2)19-6-3/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14)
InChIKeyKZTYKGBASWBOOO-UHFFFAOYSA-N
MW307.28 g/mol
LogP1.49
Rot. Bonds11

About ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate

ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate (PubChem CID 54022303) has the molecular formula C12H22NO6P and a molecular weight of 307.28 g/mol. Its IUPAC name is ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate.

Molecular Properties

Compound Nameethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate
PubChem CID54022303
Molecular FormulaC12H22NO6P
Molecular Weight307.28 g/mol
Exact Mass307.12
IUPAC Nameethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate
SMILESCCOC(=O)C(C=CCP(=O)(OCC)OCC)NC=O
InChIInChI=1S/C12H22NO6P/c1-4-17-12(15)11(13-10-14)8-7-9-20(16,18-5-2)19-6-3/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14)
InChIKeyKZTYKGBASWBOOO-UHFFFAOYSA-N
XLogP1.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-diethoxyphosphoryl-2-formamidopropanoate
CID 102070420
methyl (E)-2-formamidohept-3-enoate
CID 19764893
ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate
CID 86745092
methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate
CID 19801597
4-diethoxyphosphorylbut-2-enylphosphonic acid
CID 141199964
4-diethoxyphosphorylbut-2-en-1-amine
CID 54382896
ethyl (E)-5-[ethyl(methyl)phosphanyl]-2-formamido-4-methylpent-3-enoate
CID 88509026
diethyl 2-(2-diethoxyphosphorylethyl)propanedioate
CID 174999001
(E)-N-cyclopropyl-4-diethoxyphosphorylbut-2-enamide
CID 134860935
tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 15660626
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995
2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 11001810

Frequently Asked Questions

What is the IUPAC name of ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate?
The IUPAC name of ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate (CID 54022303) is ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate.
What is the SMILES notation for ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate?
The canonical SMILES for ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate is CCOC(=O)C(C=CCP(=O)(OCC)OCC)NC=O.
What is the InChIKey of ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate?
The InChIKey is KZTYKGBASWBOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO6P/c1-4-17-12(15)11(13-10-14)8-7-9-20(16,18-5-2)19-6-3/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14).
What are the key properties of ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate?
ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate has a molecular weight of 307.28 g/mol, XLogP of 1.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate is sourced from PubChem (CID 54022303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).