sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C9H12N3NaO7S — CID 71767738

IUPACsodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCOCC1=C[C@@H](C(N)=O)N2C[C@H]1N(OS(=O)(=O)[O-])C2=O.[Na+]
InChIInChI=1S/C9H13N3O7S.Na/c1-18-4-5-2-6(8(10)13)11-3-7(5)12(9(11)14)19-20(15,16)17;/h2,6-7H,3-4H2,1H3,(H2,10,13)(H,15,16,17);/q;+1/p-1/t6-,7+;/m0./s1
InChIKeyBAVYGGPLJLJCAL-UOERWJHTSA-M
MW329.27 g/mol
LogP-5.07
Rot. Bonds5

About sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 71767738) has the molecular formula C9H12N3NaO7S and a molecular weight of 329.27 g/mol. Its IUPAC name is sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID71767738
Molecular FormulaC9H12N3NaO7S
Molecular Weight329.27 g/mol
Exact Mass329.03
IUPAC Namesodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCOCC1=C[C@@H](C(N)=O)N2C[C@H]1N(OS(=O)(=O)[O-])C2=O.[Na+]
InChIInChI=1S/C9H13N3O7S.Na/c1-18-4-5-2-6(8(10)13)11-3-7(5)12(9(11)14)19-20(15,16)17;/h2,6-7H,3-4H2,1H3,(H2,10,13)(H,15,16,17);/q;+1/p-1/t6-,7+;/m0./s1
InChIKeyBAVYGGPLJLJCAL-UOERWJHTSA-M
XLogP-5.07
TPSA142.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 5-5.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767167
sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767896
sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71765689
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
[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 172676096
CID 172717444
CID 172717444
ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate
CID 134348097
bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767177
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,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432335
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
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

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 71767738) is sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is COCC1=C[C@@H](C(N)=O)N2C[C@H]1N(OS(=O)(=O)[O-])C2=O.[Na+].
What is the InChIKey of sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is BAVYGGPLJLJCAL-UOERWJHTSA-M. The full InChI is InChI=1S/C9H13N3O7S.Na/c1-18-4-5-2-6(8(10)13)11-3-7(5)12(9(11)14)19-20(15,16)17;/h2,6-7H,3-4H2,1H3,(H2,10,13)(H,15,16,17);/q;+1/p-1/t6-,7+;/m0./s1.
What are the key properties of sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 329.27 g/mol, XLogP of -5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 71767738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).