2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate

C9H15N3O6S — CID 163202992

IUPAC2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate
SMILESNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2CCOS(=O)(=O)O
InChIInChI=1S/C9H15N3O6S/c10-8(13)7-2-1-6-5-12(7)9(14)11(6)3-4-18-19(15,16)17/h6-7H,1-5H2,(H2,10,13)(H,15,16,17)/t6-,7+/m1/s1
InChIKeyHKJBMPMCYOFNNM-RQJHMYQMSA-N
MW293.30 g/mol
LogP-1.44
Rot. Bonds5

About 2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate

2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate (PubChem CID 163202992) has the molecular formula C9H15N3O6S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate
PubChem CID163202992
Molecular FormulaC9H15N3O6S
Molecular Weight293.30 g/mol
Exact Mass293.07
IUPAC Name2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate
SMILESNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2CCOS(=O)(=O)O
InChIInChI=1S/C9H15N3O6S/c10-8(13)7-2-1-6-5-12(7)9(14)11(6)3-4-18-19(15,16)17/h6-7H,1-5H2,(H2,10,13)(H,15,16,17)/t6-,7+/m1/s1
InChIKeyHKJBMPMCYOFNNM-RQJHMYQMSA-N
XLogP-1.44
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate?
The IUPAC name of 2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate (CID 163202992) is 2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate is NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2CCOS(=O)(=O)O.
What is the InChIKey of 2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate?
The InChIKey is HKJBMPMCYOFNNM-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15N3O6S/c10-8(13)7-2-1-6-5-12(7)9(14)11(6)3-4-18-19(15,16)17/h6-7H,1-5H2,(H2,10,13)(H,15,16,17)/t6-,7+/m1/s1.
What are the key properties of 2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate?
2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate has a molecular weight of 293.30 g/mol, XLogP of -1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]ethyl hydrogen sulfate is sourced from PubChem (CID 163202992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).