ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate

C13H24NO5P — CID 10638272

IUPACethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCC(C)N1P(=O)(OCC)OCC
InChIInChI=1S/C13H24NO5P/c1-5-17-13(15)10-12-9-8-11(4)14(12)20(16,18-6-2)19-7-3/h10-11H,5-9H2,1-4H3/b12-10+
InChIKeyBGDRBIJGAXFGLE-ZRDIBKRKSA-N
MW305.31 g/mol
LogP3.10
Rot. Bonds7

About ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate

ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate (PubChem CID 10638272) has the molecular formula C13H24NO5P and a molecular weight of 305.31 g/mol. Its IUPAC name is ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate
PubChem CID10638272
Molecular FormulaC13H24NO5P
Molecular Weight305.31 g/mol
Exact Mass305.14
IUPAC Nameethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCC(C)N1P(=O)(OCC)OCC
InChIInChI=1S/C13H24NO5P/c1-5-17-13(15)10-12-9-8-11(4)14(12)20(16,18-6-2)19-7-3/h10-11H,5-9H2,1-4H3/b12-10+
InChIKeyBGDRBIJGAXFGLE-ZRDIBKRKSA-N
XLogP3.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate (CID 10638272) is ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate is CCOC(=O)/C=C1\CCC(C)N1P(=O)(OCC)OCC.
What is the InChIKey of ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate?
The InChIKey is BGDRBIJGAXFGLE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H24NO5P/c1-5-17-13(15)10-12-9-8-11(4)14(12)20(16,18-6-2)19-7-3/h10-11H,5-9H2,1-4H3/b12-10+.
What are the key properties of ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate?
ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate has a molecular weight of 305.31 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate is sourced from PubChem (CID 10638272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).