methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate

C26H35F3N2O5 — CID 178133284

About methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate

methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate (PubChem CID 178133284) has the molecular formula C26H35F3N2O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate
• PubChem CID: 178133284
• Molecular Formula: C26H35F3N2O5
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.25
• IUPAC Name: methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate
• SMILES: CCCOC[C@@]1(C(=O)OC)C[C@@H](C(C)(C)C)CN(Cc2cc(-c3cc(F)ccc3OC(F)F)no2)C1
• InChI: InChI=1S/C26H35F3N2O5/c1-6-9-34-16-26(23(32)33-5)12-17(25(2,3)4)13-31(15-26)14-19-11-21(30-36-19)20-10-18(27)7-8-22(20)35-24(28)29/h7-8,10-11,17,24H,6,9,12-16H2,1-5H3/t17-,26-/m1/s1
• InChIKey: HKNHYSACCSSJFH-WGDIFIGCSA-N
• XLogP: 5.54
• TPSA: 74.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate?

The IUPAC name of methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate (CID 178133284) is methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate.

What is the SMILES notation for methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate?

The canonical SMILES for methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate is CCCOC[C@@]1(C(=O)OC)C[C@@H](C(C)(C)C)CN(Cc2cc(-c3cc(F)ccc3OC(F)F)no2)C1.

What is the InChIKey of methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate?

The InChIKey is HKNHYSACCSSJFH-WGDIFIGCSA-N. The full InChI is InChI=1S/C26H35F3N2O5/c1-6-9-34-16-26(23(32)33-5)12-17(25(2,3)4)13-31(15-26)14-19-11-21(30-36-19)20-10-18(27)7-8-22(20)35-24(28)29/h7-8,10-11,17,24H,6,9,12-16H2,1-5H3/t17-,26-/m1/s1.

What are the key properties of methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate?

methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)-5-fluorophenyl]-1,2-oxazol-5-yl]methyl]-3-(propoxymethyl)piperidine-3-carboxylate is sourced from PubChem (CID 178133284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).