3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H20NO7P — CID 88649880

IUPAC3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(P(=O)(Oc2ccccc2)Oc2ccccc2)CC2C(CCO)C(=O)N12
InChIInChI=1S/C21H20NO7P/c23-12-11-16-17-13-18(19(21(25)26)22(17)20(16)24)30(27,28-14-7-3-1-4-8-14)29-15-9-5-2-6-10-15/h1-10,16-17,23H,11-13H2,(H,25,26)
InChIKeyLKSSHLULIHGXQS-UHFFFAOYSA-N
MW429.37 g/mol
LogP3.25
Rot. Bonds8

About 3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88649880) has the molecular formula C21H20NO7P and a molecular weight of 429.37 g/mol. Its IUPAC name is 3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88649880
Molecular FormulaC21H20NO7P
Molecular Weight429.37 g/mol
Exact Mass429.10
IUPAC Name3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(P(=O)(Oc2ccccc2)Oc2ccccc2)CC2C(CCO)C(=O)N12
InChIInChI=1S/C21H20NO7P/c23-12-11-16-17-13-18(19(21(25)26)22(17)20(16)24)30(27,28-14-7-3-1-4-8-14)29-15-9-5-2-6-10-15/h1-10,16-17,23H,11-13H2,(H,25,26)
InChIKeyLKSSHLULIHGXQS-UHFFFAOYSA-N
XLogP3.25
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88649880) is 3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(P(=O)(Oc2ccccc2)Oc2ccccc2)CC2C(CCO)C(=O)N12.
What is the InChIKey of 3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LKSSHLULIHGXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO7P/c23-12-11-16-17-13-18(19(21(25)26)22(17)20(16)24)30(27,28-14-7-3-1-4-8-14)29-15-9-5-2-6-10-15/h1-10,16-17,23H,11-13H2,(H,25,26).
What are the key properties of 3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 429.37 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenoxyphosphoryl-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88649880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).