tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate

C19H26F9NO5 — CID 155932788

About tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 155932788) has the molecular formula C19H26F9NO5 and a molecular weight of 519.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 155932788
• Molecular Formula: C19H26F9NO5
• Molecular Weight: 519.40 g/mol
• Exact Mass: 519.17
• IUPAC Name: tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1CCC(=O)OCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H26F9NO5/c1-15(2,3)34-14(31)29-9-5-4-6-12(29)7-8-13(30)32-10-11-33-16(17(20,21)22,18(23,24)25)19(26,27)28/h12H,4-11H2,1-3H3/t12-/m0/s1
• InChIKey: HCLIRBBSRGYKAT-LBPRGKRZSA-N
• XLogP: 5.54
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate (CID 155932788) is tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CCC(=O)OCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is HCLIRBBSRGYKAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26F9NO5/c1-15(2,3)34-14(31)29-9-5-4-6-12(29)7-8-13(30)32-10-11-33-16(17(20,21)22,18(23,24)25)19(26,27)28/h12H,4-11H2,1-3H3/t12-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 519.40 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[3-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 155932788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).