tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate

C19H26F3NO3 — CID 91188550

IUPACtert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](COc2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F3NO3/c1-13-5-6-14(11-23(13)17(24)26-18(2,3)4)12-25-16-9-7-15(8-10-16)19(20,21)22/h7-10,13-14H,5-6,11-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyDMBQVJLTFIUKRX-KBPBESRZSA-N
MW373.42 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 91188550) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID91188550
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Nametert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](COc2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F3NO3/c1-13-5-6-14(11-23(13)17(24)26-18(2,3)4)12-25-16-9-7-15(8-10-16)19(20,21)22/h7-10,13-14H,5-6,11-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyDMBQVJLTFIUKRX-KBPBESRZSA-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 (2R,5R)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59277671
(2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 141207575
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl (2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carboxylate
CID 58332758
tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001440
tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
CID 59277644
tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate
CID 68594834
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 170445601
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl (2S,5R)-2-methyl-5-[(2-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 163906007

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate (CID 91188550) is tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate is C[C@H]1CC[C@H](COc2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is DMBQVJLTFIUKRX-KBPBESRZSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-13-5-6-14(11-23(13)17(24)26-18(2,3)4)12-25-16-9-7-15(8-10-16)19(20,21)22/h7-10,13-14H,5-6,11-12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]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 (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 91188550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).