1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid

C12H13N3O5 — CID 107495722

IUPAC1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2C(=O)C3CCC(O3)C2=O)cn1
InChIInChI=1S/C12H13N3O5/c16-10-8-1-2-9(20-8)11(17)15(10)4-3-14-5-7(12(18)19)13-6-14/h5-6,8-9H,1-4H2,(H,18,19)
InChIKeyYAUKZTPIEYKCEG-UHFFFAOYSA-N
MW279.25 g/mol
LogP-0.50
Rot. Bonds4

About 1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid

1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid (PubChem CID 107495722) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid
PubChem CID107495722
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2C(=O)C3CCC(O3)C2=O)cn1
InChIInChI=1S/C12H13N3O5/c16-10-8-1-2-9(20-8)11(17)15(10)4-3-14-5-7(12(18)19)13-6-14/h5-6,8-9H,1-4H2,(H,18,19)
InChIKeyYAUKZTPIEYKCEG-UHFFFAOYSA-N
XLogP-0.50
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid (CID 107495722) is 1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCN2C(=O)C3CCC(O3)C2=O)cn1.
What is the InChIKey of 1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid?
The InChIKey is YAUKZTPIEYKCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-10-8-1-2-9(20-8)11(17)15(10)4-3-14-5-7(12(18)19)13-6-14/h5-6,8-9H,1-4H2,(H,18,19).
What are the key properties of 1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid?
1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid has a molecular weight of 279.25 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107495722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).