tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate

C21H30N4O2 — CID 139714834

IUPACtert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C21H30N4O2/c1-21(2,3)27-20(26)25-14-12-24(13-15-25)19-8-10-23(11-9-19)18-6-4-17(16-22)5-7-18/h4-7,19H,8-15H2,1-3H3
InChIKeyJJIIXMVBAPGETJ-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 139714834) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID139714834
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Nametert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C21H30N4O2/c1-21(2,3)27-20(26)25-14-12-24(13-15-25)19-8-10-23(11-9-19)18-6-4-17(16-22)5-7-18/h4-7,19H,8-15H2,1-3H3
InChIKeyJJIIXMVBAPGETJ-UHFFFAOYSA-N
XLogP3.08
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 59175798
tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 134414517
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
4-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]benzonitrile
CID 57442407
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate (CID 139714834) is tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JJIIXMVBAPGETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-21(2,3)27-20(26)25-14-12-24(13-15-25)19-8-10-23(11-9-19)18-6-4-17(16-22)5-7-18/h4-7,19H,8-15H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 370.50 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139714834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).