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

C9H12N3NaO6S — CID 71765689

IUPACsodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCCC1=C[C@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O.[Na+]
InChIInChI=1S/C9H13N3O6S.Na/c1-2-5-3-6-4-11(7(5)8(10)13)9(14)12(6)18-19(15,16)17;/h3,6-7H,2,4H2,1H3,(H2,10,13)(H,15,16,17);/q;+1/p-1/t6-,7-;/m0./s1
InChIKeyDFWKYRVUOSPTSQ-LEUCUCNGSA-M
MW313.27 g/mol
LogP-4.31
Rot. Bonds4

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

sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 71765689) has the molecular formula C9H12N3NaO6S and a molecular weight of 313.27 g/mol. Its IUPAC name is sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID71765689
Molecular FormulaC9H12N3NaO6S
Molecular Weight313.27 g/mol
Exact Mass313.03
IUPAC Namesodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCCC1=C[C@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O.[Na+]
InChIInChI=1S/C9H13N3O6S.Na/c1-2-5-3-6-4-11(7(5)8(10)13)9(14)12(6)18-19(15,16)17;/h3,6-7H,2,4H2,1H3,(H2,10,13)(H,15,16,17);/q;+1/p-1/t6-,7-;/m0./s1
InChIKeyDFWKYRVUOSPTSQ-LEUCUCNGSA-M
XLogP-4.31
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 5-4.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 71765689) is sodium [(2S,5S)-2-carbamoyl-3-ethyl-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-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is CCC1=C[C@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O.[Na+].
What is the InChIKey of sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is DFWKYRVUOSPTSQ-LEUCUCNGSA-M. The full InChI is InChI=1S/C9H13N3O6S.Na/c1-2-5-3-6-4-11(7(5)8(10)13)9(14)12(6)18-19(15,16)17;/h3,6-7H,2,4H2,1H3,(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-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 313.27 g/mol, XLogP of -4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 71765689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).