[(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate

C18H27F3INO4 — CID 162576618

About [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate

[(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 162576618) has the molecular formula C18H27F3INO4 and a molecular weight of 505.32 g/mol. Its IUPAC name is [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
• PubChem CID: 162576618
• Molecular Formula: C18H27F3INO4
• Molecular Weight: 505.32 g/mol
• Exact Mass: 505.09
• IUPAC Name: [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)[C@@H]1[C@@H](C(F)(F)F)OC(=O)N1C(=O)O[C@@H]1C[C@H](CI)CC[C@H]1C(C)C
• InChI: InChI=1S/C18H27F3INO4/c1-9(2)12-6-5-11(8-22)7-13(12)26-16(24)23-14(10(3)4)15(18(19,20)21)27-17(23)25/h9-15H,5-8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1
• InChIKey: FJRQUKWKQJACOH-KHMAMNHCSA-N
• XLogP: 5.41
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.32
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate (CID 162576618) is [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate is CC(C)[C@@H]1[C@@H](C(F)(F)F)OC(=O)N1C(=O)O[C@@H]1C[C@H](CI)CC[C@H]1C(C)C.

What is the InChIKey of [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?

The InChIKey is FJRQUKWKQJACOH-KHMAMNHCSA-N. The full InChI is InChI=1S/C18H27F3INO4/c1-9(2)12-6-5-11(8-22)7-13(12)26-16(24)23-14(10(3)4)15(18(19,20)21)27-17(23)25/h9-15H,5-8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1.

What are the key properties of [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?

[(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 505.32 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-(iodomethyl)-2-propan-2-ylcyclohexyl] (4R,5S)-2-oxo-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 162576618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).