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

C9H14N4O3 — CID 166061142

IUPACN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C9H14N4O3/c1-5(14)11-8(10)7-3-2-6-4-12(7)9(15)13(6)16/h6-7,16H,2-4H2,1H3,(H2,10,11,14)/t6-,7+/m1/s1
InChIKeyOXQZCNURMHMWBN-RQJHMYQMSA-N
MW226.24 g/mol
LogP-0.24
Rot. Bonds1

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

N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide (PubChem CID 166061142) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide.

Molecular Properties

Compound NameN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide
PubChem CID166061142
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C9H14N4O3/c1-5(14)11-8(10)7-3-2-6-4-12(7)9(15)13(6)16/h6-7,16H,2-4H2,1H3,(H2,10,11,14)/t6-,7+/m1/s1
InChIKeyOXQZCNURMHMWBN-RQJHMYQMSA-N
XLogP-0.24
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide?
The IUPAC name of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide (CID 166061142) is N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide.
What is the SMILES notation for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide?
The canonical SMILES for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide is [H]/N=C(\NC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide?
The InChIKey is OXQZCNURMHMWBN-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-5(14)11-8(10)7-3-2-6-4-12(7)9(15)13(6)16/h6-7,16H,2-4H2,1H3,(H2,10,11,14)/t6-,7+/m1/s1.
What are the key properties of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide?
N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide has a molecular weight of 226.24 g/mol, XLogP of -0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide is sourced from PubChem (CID 166061142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).