[(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane

C11H16N3O5P2S- — CID 158599142

IUPAC[(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane
SMILESC/C=C/PP.CC1=C[C@@H](C#N)N2C[C@@H]1N(OS(=O)(=O)[O-])C2=O
InChIInChI=1S/C8H9N3O5S.C3H8P2/c1-5-2-6(3-9)10-4-7(5)11(8(10)12)16-17(13,14)15;1-2-3-5-4/h2,6-7H,4H2,1H3,(H,13,14,15);2-3,5H,4H2,1H3/p-1/b;3-2+/t6-,7-;/m0./s1
InChIKeyHVKHUVDKPFGUIT-AZWHFLGPSA-M
MW364.28 g/mol
LogP1.33
Rot. Bonds3

About [(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane

[(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane (PubChem CID 158599142) has the molecular formula C11H16N3O5P2S- and a molecular weight of 364.28 g/mol. Its IUPAC name is [(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane.

Molecular Properties

Compound Name[(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane
PubChem CID158599142
Molecular FormulaC11H16N3O5P2S-
Molecular Weight364.28 g/mol
Exact Mass364.03
IUPAC Name[(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane
SMILESC/C=C/PP.CC1=C[C@@H](C#N)N2C[C@@H]1N(OS(=O)(=O)[O-])C2=O
InChIInChI=1S/C8H9N3O5S.C3H8P2/c1-5-2-6(3-9)10-4-7(5)11(8(10)12)16-17(13,14)15;1-2-3-5-4/h2,6-7H,4H2,1H3,(H,13,14,15);2-3,5H,4H2,1H3/p-1/b;3-2+/t6-,7-;/m0./s1
InChIKeyHVKHUVDKPFGUIT-AZWHFLGPSA-M
XLogP1.33
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane with MolForge

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Related Compounds

bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767170
sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767738
[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 172676096
sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767896
bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767182
sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 172692950
sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71765689
disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate
CID 172851277
sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
CID 172850555
sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide
CID 159931748
tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate
CID 140709751
bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767167

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane?
The IUPAC name of [(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane (CID 158599142) is [(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane.
What is the SMILES notation for [(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane?
The canonical SMILES for [(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane is C/C=C/PP.CC1=C[C@@H](C#N)N2C[C@@H]1N(OS(=O)(=O)[O-])C2=O.
What is the InChIKey of [(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane?
The InChIKey is HVKHUVDKPFGUIT-AZWHFLGPSA-M. The full InChI is InChI=1S/C8H9N3O5S.C3H8P2/c1-5-2-6(3-9)10-4-7(5)11(8(10)12)16-17(13,14)15;1-2-3-5-4/h2,6-7H,4H2,1H3,(H,13,14,15);2-3,5H,4H2,1H3/p-1/b;3-2+/t6-,7-;/m0./s1.
What are the key properties of [(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane?
[(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane has a molecular weight of 364.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane is sourced from PubChem (CID 158599142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).