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

C19H26F3NO3 — CID 86327071

IUPACtert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H26F3NO3/c1-18(2,3)26-17(24)23-11-5-4-8-15(23)10-12-25-16-9-6-7-14(13-16)19(20,21)22/h6-7,9,13,15H,4-5,8,10-12H2,1-3H3/t15-/m1/s1
InChIKeyPNLRGASBTNNECM-OAHLLOKOSA-N
MW373.42 g/mol
LogP5.26
Rot. Bonds4

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

tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 86327071) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
PubChem CID86327071
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Nametert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H26F3NO3/c1-18(2,3)26-17(24)23-11-5-4-8-15(23)10-12-25-16-9-6-7-14(13-16)19(20,21)22/h6-7,9,13,15H,4-5,8,10-12H2,1-3H3/t15-/m1/s1
InChIKeyPNLRGASBTNNECM-OAHLLOKOSA-N
XLogP5.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 97173311
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CID 50905469
tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 124889172
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate
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tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl 2-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 71631648
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate (CID 86327071) is tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is PNLRGASBTNNECM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-18(2,3)26-17(24)23-11-5-4-8-15(23)10-12-25-16-9-6-7-14(13-16)19(20,21)22/h6-7,9,13,15H,4-5,8,10-12H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86327071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).