(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide

C9H16N4O3 — CID 90228644

IUPAC(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCN(C)NC(=O)[C@@H]1CCC2CN1C(=O)N2O
InChIInChI=1S/C9H16N4O3/c1-11(2)10-8(14)7-4-3-6-5-12(7)9(15)13(6)16/h6-7,16H,3-5H2,1-2H3,(H,10,14)/t6?,7-/m0/s1
InChIKeyKNIJSQNHLFWITN-MLWJPKLSSA-N
MW228.25 g/mol
LogP-0.76
Rot. Bonds2

About (2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide

(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (PubChem CID 90228644) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.

Molecular Properties

Compound Name(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
PubChem CID90228644
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCN(C)NC(=O)[C@@H]1CCC2CN1C(=O)N2O
InChIInChI=1S/C9H16N4O3/c1-11(2)10-8(14)7-4-3-6-5-12(7)9(15)13(6)16/h6-7,16H,3-5H2,1-2H3,(H,10,14)/t6?,7-/m0/s1
InChIKeyKNIJSQNHLFWITN-MLWJPKLSSA-N
XLogP-0.76
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide with MolForge

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Related Compounds

(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992
N-[2-(dimethylamino)ethoxy]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 140696530
(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158519234
(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694070
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065
6-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123442095
6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 122423304
tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
CID 90228983
ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate
CID 123925426
(2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 126709987
tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate
CID 123671628
(2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 159702913

Frequently Asked Questions

What is the IUPAC name of (2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The IUPAC name of (2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (CID 90228644) is (2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.
What is the SMILES notation for (2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The canonical SMILES for (2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is CN(C)NC(=O)[C@@H]1CCC2CN1C(=O)N2O.
What is the InChIKey of (2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The InChIKey is KNIJSQNHLFWITN-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-11(2)10-8(14)7-4-3-6-5-12(7)9(15)13(6)16/h6-7,16H,3-5H2,1-2H3,(H,10,14)/t6?,7-/m0/s1.
What are the key properties of (2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide has a molecular weight of 228.25 g/mol, XLogP of -0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is sourced from PubChem (CID 90228644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).