tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C17H23F3N2O2 — CID 156760411

IUPACtert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O2/c1-12-11-21(15(23)24-16(2,3)4)8-9-22(12)14-7-5-6-13(10-14)17(18,19)20/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m1/s1
InChIKeyWYRADPYCWQLDJK-GFCCVEGCSA-N
MW344.38 g/mol
LogP4.15
Rot. Bonds1

About tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 156760411) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID156760411
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Nametert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O2/c1-12-11-21(15(23)24-16(2,3)4)8-9-22(12)14-7-5-6-13(10-14)17(18,19)20/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m1/s1
InChIKeyWYRADPYCWQLDJK-GFCCVEGCSA-N
XLogP4.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 156760411) is tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is WYRADPYCWQLDJK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-12-11-21(15(23)24-16(2,3)4)8-9-22(12)14-7-5-6-13(10-14)17(18,19)20/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 344.38 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 156760411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).