methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate

C8H16NO5P — CID 100981050

IUPACmethyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)P(=O)(OC)OC
InChIInChI=1S/C8H16NO5P/c1-9(2)6-7(8(10)12-3)15(11,13-4)14-5/h6H,1-5H3/b7-6+
InChIKeyFADPFBPCWNYXRM-VOTSOKGWSA-N
MW237.19 g/mol
LogP1.05
Rot. Bonds5

About methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate

methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate (PubChem CID 100981050) has the molecular formula C8H16NO5P and a molecular weight of 237.19 g/mol. Its IUPAC name is methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate
PubChem CID100981050
Molecular FormulaC8H16NO5P
Molecular Weight237.19 g/mol
Exact Mass237.08
IUPAC Namemethyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)P(=O)(OC)OC
InChIInChI=1S/C8H16NO5P/c1-9(2)6-7(8(10)12-3)15(11,13-4)14-5/h6H,1-5H3/b7-6+
InChIKeyFADPFBPCWNYXRM-VOTSOKGWSA-N
XLogP1.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 51.05
H-Bond Donors ≤ 50
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

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CID 118430664
dimethyl (2Z,5Z)-2,5-bis(dimethylaminomethylidene)hexanedioate
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methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 2732123
methyl (Z)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 6925004
methyl 3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enoate
CID 86674845
(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid
CID 175545207
methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate
CID 168980029
methyl 2-dimethoxyphosphoryl-2-iminoacetate
CID 123934254
methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate
CID 132500231
dimethyl oxalate
CID 11120

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate?
The IUPAC name of methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate (CID 100981050) is methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate is COC(=O)/C(=C\N(C)C)P(=O)(OC)OC.
What is the InChIKey of methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate?
The InChIKey is FADPFBPCWNYXRM-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H16NO5P/c1-9(2)6-7(8(10)12-3)15(11,13-4)14-5/h6H,1-5H3/b7-6+.
What are the key properties of methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate?
methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate has a molecular weight of 237.19 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 100981050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).