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

C15H15N3O3 — CID 104982366

IUPAC(1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccncc1-c1noc([C@@H]2CC=CC[C@@H]2C(=O)O)n1
InChIInChI=1S/C15H15N3O3/c1-9-6-7-16-8-12(9)13-17-14(21-18-13)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyWQLPYYDYCAEQLQ-MNOVXSKESA-N
MW285.30 g/mol
LogP2.57
Rot. Bonds3

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

(1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104982366) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104982366
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccncc1-c1noc([C@@H]2CC=CC[C@@H]2C(=O)O)n1
InChIInChI=1S/C15H15N3O3/c1-9-6-7-16-8-12(9)13-17-14(21-18-13)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyWQLPYYDYCAEQLQ-MNOVXSKESA-N
XLogP2.57
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (CID 104982366) is (1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is Cc1ccncc1-c1noc([C@@H]2CC=CC[C@@H]2C(=O)O)n1.
What is the InChIKey of (1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WQLPYYDYCAEQLQ-MNOVXSKESA-N. The full InChI is InChI=1S/C15H15N3O3/c1-9-6-7-16-8-12(9)13-17-14(21-18-13)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.57, 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-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104982366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).