tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate

C16H29N3O2 — CID 91021539

IUPACtert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-12-17-6-4-13(14)5-7-17/h13-14H,4-12H2,1-3H3
InChIKeyVIBVSYVXJHIOIU-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.63
Rot. Bonds1

About tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate

tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate (PubChem CID 91021539) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate
PubChem CID91021539
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-12-17-6-4-13(14)5-7-17/h13-14H,4-12H2,1-3H3
InChIKeyVIBVSYVXJHIOIU-UHFFFAOYSA-N
XLogP1.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate (CID 91021539) is tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CN3CCC2CC3)CC1.
What is the InChIKey of tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate?
The InChIKey is VIBVSYVXJHIOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-12-17-6-4-13(14)5-7-17/h13-14H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate has a molecular weight of 295.43 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 91021539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).