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

C13H16F2N2O4 — CID 103146481

IUPAC(1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(CCOCC(F)F)no1
InChIInChI=1S/C13H16F2N2O4/c14-10(15)7-20-6-5-11-16-12(21-17-11)8-3-1-2-4-9(8)13(18)19/h1-2,8-10H,3-7H2,(H,18,19)/t8-,9+/m1/s1
InChIKeyVINAMFWPENOSNX-BDAKNGLRSA-N
MW302.28 g/mol
LogP2.03
Rot. Bonds7

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

(1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 103146481) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is (1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID103146481
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name(1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(CCOCC(F)F)no1
InChIInChI=1S/C13H16F2N2O4/c14-10(15)7-20-6-5-11-16-12(21-17-11)8-3-1-2-4-9(8)13(18)19/h1-2,8-10H,3-7H2,(H,18,19)/t8-,9+/m1/s1
InChIKeyVINAMFWPENOSNX-BDAKNGLRSA-N
XLogP2.03
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-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-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (CID 103146481) is (1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1c1nc(CCOCC(F)F)no1.
What is the InChIKey of (1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VINAMFWPENOSNX-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c14-10(15)7-20-6-5-11-16-12(21-17-11)8-3-1-2-4-9(8)13(18)19/h1-2,8-10H,3-7H2,(H,18,19)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 2.03, 7 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-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 103146481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).