tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate

C16H26F3NO5 — CID 99770771

IUPACtert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate
SMILESCCOC(=O)C[C@H](OC1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C16H26F3NO5/c1-5-23-13(21)10-12(16(17,18)19)24-11-6-8-20(9-7-11)14(22)25-15(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyCUUFMXYYDTWJHU-LBPRGKRZSA-N
MW369.38 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate (PubChem CID 99770771) has the molecular formula C16H26F3NO5 and a molecular weight of 369.38 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate
PubChem CID99770771
Molecular FormulaC16H26F3NO5
Molecular Weight369.38 g/mol
Exact Mass369.18
IUPAC Nametert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate
SMILESCCOC(=O)C[C@H](OC1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C16H26F3NO5/c1-5-23-13(21)10-12(16(17,18)19)24-11-6-8-20(9-7-11)14(22)25-15(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyCUUFMXYYDTWJHU-LBPRGKRZSA-N
XLogP3.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

2-Methylbutan-2-yl 4-(2,2,4,4,4-pentafluorobutanoyloxy)piperidine-1-carboxylate
CID 58070697
Tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate
CID 58571501
(1,1,1-Trifluoro-2-methylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate
CID 70958176
2-Methylbutan-2-yl 4-(2,2-difluorobutanoyloxy)piperidine-1-carboxylate
CID 70958185
Ethyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate
CID 71232328
2-Methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate
CID 89137930
2-Methylbutan-2-yl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxypiperidine-1-carboxylate
CID 89457829
2-Methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate
CID 89468600
2-Methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate
CID 123893512
Tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 158255250
Tert-butyl 4-(2-fluoropropanoyloxy)piperidine-1-carboxylate
CID 174427847
Tert-butyl 4-butanoyloxy-3-fluoropiperidine-1-carboxylate
CID 174458984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate (CID 99770771) is tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate is CCOC(=O)C[C@H](OC1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate?
The InChIKey is CUUFMXYYDTWJHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26F3NO5/c1-5-23-13(21)10-12(16(17,18)19)24-11-6-8-20(9-7-11)14(22)25-15(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 99770771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).