1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid

C6H15NO5P2 — CID 59906490

IUPAC1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid
SMILESCC(N1CCCOP1(C)=O)P(=O)(O)O
InChIInChI=1S/C6H15NO5P2/c1-6(14(9,10)11)7-4-3-5-12-13(7,2)8/h6H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyFFWPHHFGDKVJQC-UHFFFAOYSA-N
MW243.14 g/mol
LogP1.06
Rot. Bonds2

About 1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid

1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid (PubChem CID 59906490) has the molecular formula C6H15NO5P2 and a molecular weight of 243.14 g/mol. Its IUPAC name is 1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid.

Molecular Properties

Compound Name1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid
PubChem CID59906490
Molecular FormulaC6H15NO5P2
Molecular Weight243.14 g/mol
Exact Mass243.04
IUPAC Name1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid
SMILESCC(N1CCCOP1(C)=O)P(=O)(O)O
InChIInChI=1S/C6H15NO5P2/c1-6(14(9,10)11)7-4-3-5-12-13(7,2)8/h6H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyFFWPHHFGDKVJQC-UHFFFAOYSA-N
XLogP1.06
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid?
The IUPAC name of 1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid (CID 59906490) is 1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid.
What is the SMILES notation for 1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid?
The canonical SMILES for 1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid is CC(N1CCCOP1(C)=O)P(=O)(O)O.
What is the InChIKey of 1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid?
The InChIKey is FFWPHHFGDKVJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO5P2/c1-6(14(9,10)11)7-4-3-5-12-13(7,2)8/h6H,3-5H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid?
1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid has a molecular weight of 243.14 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl)ethylphosphonic acid is sourced from PubChem (CID 59906490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).