tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate

C19H27F3N2O3 — CID 178149853

IUPACtert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(O)c2cccc(C(F)(F)F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27F3N2O3/c1-13-11-23(8-9-24(13)17(26)27-18(2,3)4)12-16(25)14-6-5-7-15(10-14)19(20,21)22/h5-7,10,13,16,25H,8-9,11-12H2,1-4H3/t13-,16?/m1/s1
InChIKeyBUAWNPZUKSYURO-JBZHPUCOSA-N
MW388.43 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178149853) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178149853
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Nametert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(O)c2cccc(C(F)(F)F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27F3N2O3/c1-13-11-23(8-9-24(13)17(26)27-18(2,3)4)12-16(25)14-6-5-7-15(10-14)19(20,21)22/h5-7,10,13,16,25H,8-9,11-12H2,1-4H3/t13-,16?/m1/s1
InChIKeyBUAWNPZUKSYURO-JBZHPUCOSA-N
XLogP3.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149770
5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid
CID 178149091
tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate
CID 124861141
tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151083
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 103936755
2-(3-ethylpyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 115688548
2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62974389
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 66371942
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149905

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate (CID 178149853) is tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC(O)c2cccc(C(F)(F)F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BUAWNPZUKSYURO-JBZHPUCOSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-13-11-23(8-9-24(13)17(26)27-18(2,3)4)12-16(25)14-6-5-7-15(10-14)19(20,21)22/h5-7,10,13,16,25H,8-9,11-12H2,1-4H3/t13-,16?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178149853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).