5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid

C14H20N2O4 — CID 102689868

IUPAC5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESCC1CCCC(c2noc(C3CCC(C(=O)O)O3)n2)C1
InChIInChI=1S/C14H20N2O4/c1-8-3-2-4-9(7-8)12-15-13(20-16-12)10-5-6-11(19-10)14(17)18/h8-11H,2-7H2,1H3,(H,17,18)
InChIKeyBUJBDLKWDZFPNX-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.67
Rot. Bonds3

About 5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid

5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (PubChem CID 102689868) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
PubChem CID102689868
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESCC1CCCC(c2noc(C3CCC(C(=O)O)O3)n2)C1
InChIInChI=1S/C14H20N2O4/c1-8-3-2-4-9(7-8)12-15-13(20-16-12)10-5-6-11(19-10)14(17)18/h8-11H,2-7H2,1H3,(H,17,18)
InChIKeyBUJBDLKWDZFPNX-UHFFFAOYSA-N
XLogP2.67
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689940
3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900508
4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200871
5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689830
3-(3-methylcyclopentyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911889
ethyl 3-(3-methylcyclohexyl)-1,2,4-oxadiazole-5-carboxylate
CID 63358264
5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689825
3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62927064
3-(3-methylcyclohexyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 62595230
3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201365
5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689978
3-methyl-1-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 55201062

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (CID 102689868) is 5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is CC1CCCC(c2noc(C3CCC(C(=O)O)O3)n2)C1.
What is the InChIKey of 5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The InChIKey is BUJBDLKWDZFPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8-3-2-4-9(7-8)12-15-13(20-16-12)10-5-6-11(19-10)14(17)18/h8-11H,2-7H2,1H3,(H,17,18).
What are the key properties of 5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102689868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).