3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H16N2O7 — CID 56999145

IUPAC3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CO)OCC12
InChIInChI=1S/C16H16N2O7/c19-6-11-14(16(22)23)18-10(7-25-11)13(15(18)21)17-12(20)8-24-9-4-2-1-3-5-9/h1-5,10,13,19H,6-8H2,(H,17,20)(H,22,23)
InChIKeyOYVLAGYTNGFASN-UHFFFAOYSA-N
MW348.31 g/mol
LogP-0.92
Rot. Bonds6

About 3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56999145) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56999145
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CO)OCC12
InChIInChI=1S/C16H16N2O7/c19-6-11-14(16(22)23)18-10(7-25-11)13(15(18)21)17-12(20)8-24-9-4-2-1-3-5-9/h1-5,10,13,19H,6-8H2,(H,17,20)(H,22,23)
InChIKeyOYVLAGYTNGFASN-UHFFFAOYSA-N
XLogP-0.92
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-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
3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54414029
3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 19912855
(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
(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
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)-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
sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23670465
3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54038488
(6R)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70463814

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56999145) is 3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CO)OCC12.
What is the InChIKey of 3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OYVLAGYTNGFASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c19-6-11-14(16(22)23)18-10(7-25-11)13(15(18)21)17-12(20)8-24-9-4-2-1-3-5-9/h1-5,10,13,19H,6-8H2,(H,17,20)(H,22,23).
What are the key properties of 3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 348.31 g/mol, XLogP of -0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56999145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).