tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

C18H24ClF3N2O3 — CID 97173311

IUPACtert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H24ClF3N2O3/c1-17(2,3)27-16(25)24-8-5-4-6-13(24)7-9-26-15-14(19)10-12(11-23-15)18(20,21)22/h10-11,13H,4-9H2,1-3H3/t13-/m0/s1
InChIKeyJGFUPOCTHCECOT-ZDUSSCGKSA-N
MW408.85 g/mol
LogP5.31
Rot. Bonds4

About tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (PubChem CID 97173311) has the molecular formula C18H24ClF3N2O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
PubChem CID97173311
Molecular FormulaC18H24ClF3N2O3
Molecular Weight408.85 g/mol
Exact Mass408.14
IUPAC Nametert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H24ClF3N2O3/c1-17(2,3)27-16(25)24-8-5-4-6-13(24)7-9-26-15-14(19)10-12(11-23-15)18(20,21)22/h10-11,13H,4-9H2,1-3H3/t13-/m0/s1
InChIKeyJGFUPOCTHCECOT-ZDUSSCGKSA-N
XLogP5.31
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.85
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167145
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl 2-[2-(3-methylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71634825
tert-butyl (2R)-2-[2-(3-methylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97176860
tert-butyl 2-[2-(2-chloro-6-methylpyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 71634410
tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 86335159
tert-butyl (2S)-2-[2-(4-chloro-6-methylpyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97176326
tert-butyl (2R)-2-[2-(4-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97173318
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97173308
tert-butyl (2S)-2-(3-pyrazin-2-yloxypropyl)piperidine-1-carboxylate
CID 97173227
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (CID 97173311) is tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CCOc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The InChIKey is JGFUPOCTHCECOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24ClF3N2O3/c1-17(2,3)27-16(25)24-8-5-4-6-13(24)7-9-26-15-14(19)10-12(11-23-15)18(20,21)22/h10-11,13H,4-9H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 408.85 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).