3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione

C11H20NO5P — CID 15213142

IUPAC3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione
SMILESCCOP(=O)(CC(=O)C(=O)N1CCCC1)OCC
InChIInChI=1S/C11H20NO5P/c1-3-16-18(15,17-4-2)9-10(13)11(14)12-7-5-6-8-12/h3-9H2,1-2H3
InChIKeyKHOTUGQCUDXGBE-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.44
Rot. Bonds7

About 3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione

3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione (PubChem CID 15213142) has the molecular formula C11H20NO5P and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione.

Molecular Properties

Compound Name3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione
PubChem CID15213142
Molecular FormulaC11H20NO5P
Molecular Weight277.26 g/mol
Exact Mass277.11
IUPAC Name3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione
SMILESCCOP(=O)(CC(=O)C(=O)N1CCCC1)OCC
InChIInChI=1S/C11H20NO5P/c1-3-16-18(15,17-4-2)9-10(13)11(14)12-7-5-6-8-12/h3-9H2,1-2H3
InChIKeyKHOTUGQCUDXGBE-UHFFFAOYSA-N
XLogP1.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione?
The IUPAC name of 3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione (CID 15213142) is 3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione.
What is the SMILES notation for 3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione?
The canonical SMILES for 3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione is CCOP(=O)(CC(=O)C(=O)N1CCCC1)OCC.
What is the InChIKey of 3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione?
The InChIKey is KHOTUGQCUDXGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO5P/c1-3-16-18(15,17-4-2)9-10(13)11(14)12-7-5-6-8-12/h3-9H2,1-2H3.
What are the key properties of 3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione?
3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione has a molecular weight of 277.26 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione is sourced from PubChem (CID 15213142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).