tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate

C19H26F3NO3 — CID 166105200

IUPACtert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESCC(Oc1ccccc1C(F)(F)F)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26F3NO3/c1-13(25-16-10-6-5-9-15(16)19(20,21)22)14-8-7-11-23(12-14)17(24)26-18(2,3)4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3/t13?,14-/m0/s1
InChIKeyFQNCHYKRZZCBCV-KZUDCZAMSA-N
MW373.42 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 166105200) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
PubChem CID166105200
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Nametert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESCC(Oc1ccccc1C(F)(F)F)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26F3NO3/c1-13(25-16-10-6-5-9-15(16)19(20,21)22)14-8-7-11-23(12-14)17(24)26-18(2,3)4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3/t13?,14-/m0/s1
InChIKeyFQNCHYKRZZCBCV-KZUDCZAMSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119595189
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
CID 95566444
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
CID 71633205
tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate
CID 84727790
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate (CID 166105200) is tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate is CC(Oc1ccccc1C(F)(F)F)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is FQNCHYKRZZCBCV-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-13(25-16-10-6-5-9-15(16)19(20,21)22)14-8-7-11-23(12-14)17(24)26-18(2,3)4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3/t13?,14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166105200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).