sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H15N2NaO6 — CID 23670465

IUPACsodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC1=C(C(=O)[O-])N2C(=O)C(NC(=O)COc3ccccc3)C2C1.[Na+]
InChIInChI=1S/C16H16N2O6.Na/c1-23-11-7-10-13(15(20)18(10)14(11)16(21)22)17-12(19)8-24-9-5-3-2-4-6-9;/h2-6,10,13H,7-8H2,1H3,(H,17,19)(H,21,22);/q;+1/p-1
InChIKeyNIPYGHLURGMZPS-UHFFFAOYSA-M
MW354.29 g/mol
LogP-4.22
Rot. Bonds6

About sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23670465) has the molecular formula C16H15N2NaO6 and a molecular weight of 354.29 g/mol. Its IUPAC name is sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23670465
Molecular FormulaC16H15N2NaO6
Molecular Weight354.29 g/mol
Exact Mass354.08
IUPAC Namesodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC1=C(C(=O)[O-])N2C(=O)C(NC(=O)COc3ccccc3)C2C1.[Na+]
InChIInChI=1S/C16H16N2O6.Na/c1-23-11-7-10-13(15(20)18(10)14(11)16(21)22)17-12(19)8-24-9-5-3-2-4-6-9;/h2-6,10,13H,7-8H2,1H3,(H,17,19)(H,21,22);/q;+1/p-1
InChIKeyNIPYGHLURGMZPS-UHFFFAOYSA-M
XLogP-4.22
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 5-4.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 19912855
(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-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56999145
sodium (6S,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23710935
[(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate
CID 59541611
3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54038488
N-(1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl)-2-phenoxyacetamide
CID 78199659
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
methyl (6S,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54394615
methyl (5R,6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548710
(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

Frequently Asked Questions

What is the IUPAC name of sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23670465) is sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC1=C(C(=O)[O-])N2C(=O)C(NC(=O)COc3ccccc3)C2C1.[Na+].
What is the InChIKey of sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NIPYGHLURGMZPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N2O6.Na/c1-23-11-7-10-13(15(20)18(10)14(11)16(21)22)17-12(19)8-24-9-5-3-2-4-6-9;/h2-6,10,13H,7-8H2,1H3,(H,17,19)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 354.29 g/mol, XLogP of -4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23670465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).