2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid

C15H16N2O4 — CID 116691027

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCOC4CCCC43)oc2c1
InChIInChI=1S/C15H16N2O4/c18-14(19)9-4-5-10-13(8-9)21-15(16-10)17-6-7-20-12-3-1-2-11(12)17/h4-5,8,11-12H,1-3,6-7H2,(H,18,19)
InChIKeyFQWFSKWPFYKPCN-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.28
Rot. Bonds2

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691027) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691027
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCOC4CCCC43)oc2c1
InChIInChI=1S/C15H16N2O4/c18-14(19)9-4-5-10-13(8-9)21-15(16-10)17-6-7-20-12-3-1-2-11(12)17/h4-5,8,11-12H,1-3,6-7H2,(H,18,19)
InChIKeyFQWFSKWPFYKPCN-UHFFFAOYSA-N
XLogP2.28
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid with MolForge

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Related Compounds

2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 104967637
2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691705
2-(2,4-dimethylpiperidin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691156
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116690887
2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116690760
2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691303
2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691253
2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357413
2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358357
2-cyclohexyl-1,3-benzoxazole-6-carboxylic acid
CID 66771669
2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116689956
2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358454

Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid (CID 116691027) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3CCOC4CCCC43)oc2c1.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is FQWFSKWPFYKPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-14(19)9-4-5-10-13(8-9)21-15(16-10)17-6-7-20-12-3-1-2-11(12)17/h4-5,8,11-12H,1-3,6-7H2,(H,18,19).
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).