3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21N2O8P — CID 19912855

IUPAC3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOP(=O)(OC)C1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)C2CC1
InChIInChI=1S/C18H21N2O8P/c1-26-29(25,27-2)13-9-8-12-15(17(22)20(12)16(13)18(23)24)19-14(21)10-28-11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeySJMMAWSZTKYNDM-UHFFFAOYSA-N
MW424.35 g/mol
LogP1.34
Rot. Bonds8

About 3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 19912855) has the molecular formula C18H21N2O8P and a molecular weight of 424.35 g/mol. Its IUPAC name is 3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID19912855
Molecular FormulaC18H21N2O8P
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC Name3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOP(=O)(OC)C1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)C2CC1
InChIInChI=1S/C18H21N2O8P/c1-26-29(25,27-2)13-9-8-12-15(17(22)20(12)16(13)18(23)24)19-14(21)10-28-11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeySJMMAWSZTKYNDM-UHFFFAOYSA-N
XLogP1.34
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7S)-3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10688124
[(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate
CID 59541611
sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23670465
3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56999145
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228420
(6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228421
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54038488
(6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54723576
(6S)-3-chloro-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57291600
(6R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70638242

Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 19912855) is 3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COP(=O)(OC)C1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)C2CC1.
What is the InChIKey of 3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SJMMAWSZTKYNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O8P/c1-26-29(25,27-2)13-9-8-12-15(17(22)20(12)16(13)18(23)24)19-14(21)10-28-11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 424.35 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 19912855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).