tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid

C39H59F3N6O4 — CID 161240197

IUPACtert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCCC2)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1ccc(N2CCCC2)c(CN2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2.C16H25N3.C2HF3O2/c1-17-7-8-19(23-9-5-6-10-23)18(15-17)16-22-11-13-24(14-12-22)20(25)26-21(2,3)4;1-14-4-5-16(19-8-2-3-9-19)15(12-14)13-18-10-6-17-7-11-18;3-2(4,5)1(6)7/h7-8,15H,5-6,9-14,16H2,1-4H3;4-5,12,17H,2-3,6-11,13H2,1H3;(H,6,7)
InChIKeyWPQXTTJGGBLXFV-UHFFFAOYSA-N
MW732.93 g/mol
LogP6.28
Rot. Bonds6

About tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid

tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid (PubChem CID 161240197) has the molecular formula C39H59F3N6O4 and a molecular weight of 732.93 g/mol. Its IUPAC name is tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
PubChem CID161240197
Molecular FormulaC39H59F3N6O4
Molecular Weight732.93 g/mol
Exact Mass732.45
IUPAC Nametert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCCC2)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1ccc(N2CCCC2)c(CN2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2.C16H25N3.C2HF3O2/c1-17-7-8-19(23-9-5-6-10-23)18(15-17)16-22-11-13-24(14-12-22)20(25)26-21(2,3)4;1-14-4-5-16(19-8-2-3-9-19)15(12-14)13-18-10-6-17-7-11-18;3-2(4,5)1(6)7/h7-8,15H,5-6,9-14,16H2,1-4H3;4-5,12,17H,2-3,6-11,13H2,1H3;(H,6,7)
InChIKeyWPQXTTJGGBLXFV-UHFFFAOYSA-N
XLogP6.28
TPSA91.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 158060276
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 158060277
tert-butyl 4-[[2-(4-methoxypiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 159125056
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CID 158172946
tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate
CID 134509441
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane
CID 160802155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid (CID 161240197) is tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid is Cc1ccc(N2CCCC2)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1ccc(N2CCCC2)c(CN2CCNCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid?
The InChIKey is WPQXTTJGGBLXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.C16H25N3.C2HF3O2/c1-17-7-8-19(23-9-5-6-10-23)18(15-17)16-22-11-13-24(14-12-22)20(25)26-21(2,3)4;1-14-4-5-16(19-8-2-3-9-19)15(12-14)13-18-10-6-17-7-11-18;3-2(4,5)1(6)7/h7-8,15H,5-6,9-14,16H2,1-4H3;4-5,12,17H,2-3,6-11,13H2,1H3;(H,6,7).
What are the key properties of tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid?
tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid has a molecular weight of 732.93 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161240197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).