(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C9H15N3O5S — CID 158519234

IUPAC(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCS(=O)(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C9H15N3O5S/c1-18(16,17)5-10-8(13)7-3-2-6-4-11(7)9(14)12(6)15/h6-7,15H,2-5H2,1H3,(H,10,13)/t6-,7+/m1/s1
InChIKeyRNQYWKGYBSXGIO-RQJHMYQMSA-N
MW277.30 g/mol
LogP-1.24
Rot. Bonds3

About (2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 158519234) has the molecular formula C9H15N3O5S and a molecular weight of 277.30 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID158519234
Molecular FormulaC9H15N3O5S
Molecular Weight277.30 g/mol
Exact Mass277.07
IUPAC Name(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCS(=O)(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C9H15N3O5S/c1-18(16,17)5-10-8(13)7-3-2-6-4-11(7)9(14)12(6)15/h6-7,15H,2-5H2,1H3,(H,10,13)/t6-,7+/m1/s1
InChIKeyRNQYWKGYBSXGIO-RQJHMYQMSA-N
XLogP-1.24
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065
(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228644
(2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 157448377
(2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 159702913
(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694070
(2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 126709987
N-[2-(dimethylamino)ethoxy]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 140696530
6-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123442095
2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 139484421
tert-butyl N-[2-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-2-oxoethyl]carbamate
CID 140674143
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 158519234) is (2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CS(=O)(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is RNQYWKGYBSXGIO-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15N3O5S/c1-18(16,17)5-10-8(13)7-3-2-6-4-11(7)9(14)12(6)15/h6-7,15H,2-5H2,1H3,(H,10,13)/t6-,7+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 277.30 g/mol, XLogP of -1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 158519234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).