3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid

C12H14N2O5 — CID 107369466

IUPAC3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCOC3CCCC32)no1
InChIInChI=1S/C12H14N2O5/c15-11(7-6-10(12(16)17)19-13-7)14-4-5-18-9-3-1-2-8(9)14/h6,8-9H,1-5H2,(H,16,17)
InChIKeyUCWAGURIYAALDU-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.77
Rot. Bonds2

About 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 107369466) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
PubChem CID107369466
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCOC3CCCC32)no1
InChIInChI=1S/C12H14N2O5/c15-11(7-6-10(12(16)17)19-13-7)14-4-5-18-9-3-1-2-8(9)14/h6,8-9H,1-5H2,(H,16,17)
InChIKeyUCWAGURIYAALDU-UHFFFAOYSA-N
XLogP0.77
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid with MolForge

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Related Compounds

5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120685131
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone
CID 94487582
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)furan-3-carboxylic acid
CID 113432299
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 94643500
3-(2-methylazepane-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369689
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 129370154
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone
CID 62240163
[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 94486796
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 94643513
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone
CID 62249793
3-(pyrrolidine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107368970
3-(2,4-dimethylpyrrolidine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107370025

Frequently Asked Questions

What is the IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid (CID 107369466) is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(C(=O)N2CCOC3CCCC32)no1.
What is the InChIKey of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is UCWAGURIYAALDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-11(7-6-10(12(16)17)19-13-7)14-4-5-18-9-3-1-2-8(9)14/h6,8-9H,1-5H2,(H,16,17).
What are the key properties of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid?
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107369466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).