3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid

C19H31ClFN3O4 — CID 177099571

About 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid

3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 177099571) has the molecular formula C19H31ClFN3O4 and a molecular weight of 419.93 g/mol. Its IUPAC name is 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 177099571
• Molecular Formula: C19H31ClFN3O4
• Molecular Weight: 419.93 g/mol
• Exact Mass: 419.20
• IUPAC Name: 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: CC1ONC(C2C(F)CCCC2Cl)C1C1NC(C2CCCC(C(=O)O)C2)NO1
• InChI: InChI=1S/C19H31ClFN3O4/c1-9-14(16(23-27-9)15-12(20)6-3-7-13(15)21)18-22-17(24-28-18)10-4-2-5-11(8-10)19(25)26/h9-18,22-24H,2-8H2,1H3,(H,25,26)
• InChIKey: WXXLPDUJSSKVJY-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 91.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.93
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 177099571) is 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid is CC1ONC(C2C(F)CCCC2Cl)C1C1NC(C2CCCC(C(=O)O)C2)NO1.

What is the InChIKey of 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is WXXLPDUJSSKVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClFN3O4/c1-9-14(16(23-27-9)15-12(20)6-3-7-13(15)21)18-22-17(24-28-18)10-4-2-5-11(8-10)19(25)26/h9-18,22-24H,2-8H2,1H3,(H,25,26).

What are the key properties of 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?

3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 419.93 g/mol, XLogP of 2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 177099571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).