tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate

C17H23F3N2O3 — CID 177207047

IUPACtert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC[C@H]1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)22-8-7-21-10-13(22)11-24-14-6-4-5-12(9-14)17(18,19)20/h4-6,9,13,21H,7-8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyGDBOLFAYAIDZGD-ZDUSSCGKSA-N
MW360.38 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate

tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate (PubChem CID 177207047) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate
PubChem CID177207047
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Nametert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC[C@H]1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)22-8-7-21-10-13(22)11-24-14-6-4-5-12(9-14)17(18,19)20/h4-6,9,13,21H,7-8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyGDBOLFAYAIDZGD-ZDUSSCGKSA-N
XLogP3.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
CID 158847293
tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
CID 84707228
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate
CID 12046236
tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
CID 141100068
N-piperidin-3-yl-2-[3-(trifluoromethyl)phenoxy]acetamide;hydrochloride
CID 119425494
tert-butyl 2-propylpiperazine-1-carboxylate;hydrochloride
CID 45073237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate (CID 177207047) is tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC[C@H]1COc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate?
The InChIKey is GDBOLFAYAIDZGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)22-8-7-21-10-13(22)11-24-14-6-4-5-12(9-14)17(18,19)20/h4-6,9,13,21H,7-8,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate?
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 177207047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).