[(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium

C9H15NO6P+ — CID 89147443

IUPAC[(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium
SMILESCCOC(=O)/C(=C/C[P+](=O)CO)NC(=O)OC
InChIInChI=1S/C9H14NO6P/c1-3-16-8(12)7(10-9(13)15-2)4-5-17(14)6-11/h4,11H,3,5-6H2,1-2H3/p+1/b7-4-
InChIKeyLRTRVMZVFVRNEI-DAXSKMNVSA-O
MW264.19 g/mol
LogP0.57
Rot. Bonds6

About [(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium

[(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium (PubChem CID 89147443) has the molecular formula C9H15NO6P+ and a molecular weight of 264.19 g/mol. Its IUPAC name is [(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium.

Molecular Properties

Compound Name[(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium
PubChem CID89147443
Molecular FormulaC9H15NO6P+
Molecular Weight264.19 g/mol
Exact Mass264.06
IUPAC Name[(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium
SMILESCCOC(=O)/C(=C/C[P+](=O)CO)NC(=O)OC
InChIInChI=1S/C9H14NO6P/c1-3-16-8(12)7(10-9(13)15-2)4-5-17(14)6-11/h4,11H,3,5-6H2,1-2H3/p+1/b7-4-
InChIKeyLRTRVMZVFVRNEI-DAXSKMNVSA-O
XLogP0.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-carboxy-3-(methoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium
CID 86674855
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
(5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium
CID 91600169
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
[(Z)-3-acetamido-3-carboxyprop-2-enyl]-(hydroxymethyl)-oxophosphanium
CID 86633843
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl 2-methoxybut-2-enoate
CID 141457807
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate
CID 71318493
ethyl (Z)-2-(diethoxyphosphorylamino)pent-2-enoate
CID 12904293
ethyl (E)-2-methylpent-2-enoate
CID 6436311

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium?
The IUPAC name of [(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium (CID 89147443) is [(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium.
What is the SMILES notation for [(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium?
The canonical SMILES for [(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium is CCOC(=O)/C(=C/C[P+](=O)CO)NC(=O)OC.
What is the InChIKey of [(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium?
The InChIKey is LRTRVMZVFVRNEI-DAXSKMNVSA-O. The full InChI is InChI=1S/C9H14NO6P/c1-3-16-8(12)7(10-9(13)15-2)4-5-17(14)6-11/h4,11H,3,5-6H2,1-2H3/p+1/b7-4-.
What are the key properties of [(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium?
[(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium has a molecular weight of 264.19 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-ethoxy-3-(methoxycarbonylamino)-4-oxobut-2-enyl]-(hydroxymethyl)-oxophosphanium is sourced from PubChem (CID 89147443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).