2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide

C7H13N2O3+ — CID 71677837

IUPAC2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide
SMILESNC(=O)C[N+]12CCOC1OCC2
InChIInChI=1S/C7H12N2O3/c8-6(10)5-9-1-3-11-7(9)12-4-2-9/h7H,1-5H2,(H-,8,10)/p+1
InChIKeyFYVSGEXAOQCMFN-UHFFFAOYSA-O
MW173.19 g/mol
LogP-1.37
Rot. Bonds2

About 2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide

2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide (PubChem CID 71677837) has the molecular formula C7H13N2O3+ and a molecular weight of 173.19 g/mol. Its IUPAC name is 2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide.

Molecular Properties

Compound Name2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide
PubChem CID71677837
Molecular FormulaC7H13N2O3+
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide
SMILESNC(=O)C[N+]12CCOC1OCC2
InChIInChI=1S/C7H12N2O3/c8-6(10)5-9-1-3-11-7(9)12-4-2-9/h7H,1-5H2,(H-,8,10)/p+1
InChIKeyFYVSGEXAOQCMFN-UHFFFAOYSA-O
XLogP-1.37
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide?
The IUPAC name of 2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide (CID 71677837) is 2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide.
What is the SMILES notation for 2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide?
The canonical SMILES for 2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide is NC(=O)C[N+]12CCOC1OCC2.
What is the InChIKey of 2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide?
The InChIKey is FYVSGEXAOQCMFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2O3/c8-6(10)5-9-1-3-11-7(9)12-4-2-9/h7H,1-5H2,(H-,8,10)/p+1.
What are the key properties of 2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide?
2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide has a molecular weight of 173.19 g/mol, XLogP of -1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazol-4-ium-4-yl)acetamide is sourced from PubChem (CID 71677837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).