3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid

C10H15NO3 — CID 2760248

IUPAC3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC2CCCCCCC12
InChIInChI=1S/C10H15NO3/c12-10(13)9-7-5-3-1-2-4-6-8(7)14-11-9/h7-8H,1-6H2,(H,12,13)
InChIKeyKMVUZOKHFFJNCT-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.80
Rot. Bonds1

About 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid

3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid (PubChem CID 2760248) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid.

Molecular Properties

Compound Name3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid
PubChem CID2760248
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC2CCCCCCC12
InChIInChI=1S/C10H15NO3/c12-10(13)9-7-5-3-1-2-4-6-8(7)14-11-9/h7-8H,1-6H2,(H,12,13)
InChIKeyKMVUZOKHFFJNCT-UHFFFAOYSA-N
XLogP1.80
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3a,4,5,6,7,7a-Hexahydro-1,2-benzisoxazole-3-carboxylic acid
CID 2759271
4,5,6,6a-Tetrahydro-3aH-cyclopenta[d]isoxazole-3-carboxylic acid
CID 2760573
5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid
CID 66587689
5-Cyclohexyl-4,5-dihydroisoxazole-3-carboxylic acid
CID 66832151
CID 91486500
CID 91486500
5-Butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 118861665
5-Pentyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 118861670
4-Pentyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 150121325
5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid
CID 156510677
Methyl 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]isoxazole-3-carboxylate
CID 2760249
(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid
CID 7158911
(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxylic acid
CID 7158913

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid?
The IUPAC name of 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid (CID 2760248) is 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid.
What is the SMILES notation for 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid?
The canonical SMILES for 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid is O=C(O)C1=NOC2CCCCCCC12.
What is the InChIKey of 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid?
The InChIKey is KMVUZOKHFFJNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c12-10(13)9-7-5-3-1-2-4-6-8(7)14-11-9/h7-8H,1-6H2,(H,12,13).
What are the key properties of 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid?
3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylic acid is sourced from PubChem (CID 2760248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).