(1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

C15H20N2O4 — CID 104963087

IUPAC(1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1(c2noc([C@@H]3CC=CC[C@@H]3C(=O)O)n2)CCCCO1
InChIInChI=1S/C15H20N2O4/c1-15(8-4-5-9-20-15)14-16-12(21-17-14)10-6-2-3-7-11(10)13(18)19/h2-3,10-11H,4-9H2,1H3,(H,18,19)/t10-,11+,15?/m1/s1
InChIKeyHBHPBUFSPFIQHW-SPJRPDJQSA-N
MW292.33 g/mol
LogP2.62
Rot. Bonds3

About (1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104963087) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104963087
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1(c2noc([C@@H]3CC=CC[C@@H]3C(=O)O)n2)CCCCO1
InChIInChI=1S/C15H20N2O4/c1-15(8-4-5-9-20-15)14-16-12(21-17-14)10-6-2-3-7-11(10)13(18)19/h2-3,10-11H,4-9H2,1H3,(H,18,19)/t10-,11+,15?/m1/s1
InChIKeyHBHPBUFSPFIQHW-SPJRPDJQSA-N
XLogP2.62
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (CID 104963087) is (1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is CC1(c2noc([C@@H]3CC=CC[C@@H]3C(=O)O)n2)CCCCO1.
What is the InChIKey of (1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HBHPBUFSPFIQHW-SPJRPDJQSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(8-4-5-9-20-15)14-16-12(21-17-14)10-6-2-3-7-11(10)13(18)19/h2-3,10-11H,4-9H2,1H3,(H,18,19)/t10-,11+,15?/m1/s1.
What are the key properties of (1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104963087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).