tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate

C13H26N3O2+ — CID 67235309

IUPACtert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)14-4-8-16-9-5-15(6-10-16)7-11-16/h4-11H2,1-3H3/p+1
InChIKeyJXNPNMFMAYNRAS-UHFFFAOYSA-O
MW256.37 g/mol
LogP0.66
Rot. Bonds3

About tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate

tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate (PubChem CID 67235309) has the molecular formula C13H26N3O2+ and a molecular weight of 256.37 g/mol. Its IUPAC name is tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
PubChem CID67235309
Molecular FormulaC13H26N3O2+
Molecular Weight256.37 g/mol
Exact Mass256.20
IUPAC Nametert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)14-4-8-16-9-5-15(6-10-16)7-11-16/h4-11H2,1-3H3/p+1
InChIKeyJXNPNMFMAYNRAS-UHFFFAOYSA-O
XLogP0.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl piperazine-1-carboxylate
CID 143452
1-(2-N-Boc-aminoethyl)piperazine
CID 1514401
tert-Butyl 4-(2-(methylamino)ethyl)piperazine-1-carboxylate
CID 23081391
Tert-butyl 4-[2-(piperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 19420472
tert-butyl N-(3-(piperazin-1-yl)propyl)carbamate
CID 29948224
Tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
CID 45038414
Tert-butyl 2,5-diazabicyclo(2.2.2)octane-2-carboxylate
CID 56973608
tert-Butyl (2-(4-(2-aminoethyl)piperazin-1-yl)ethyl)carbamate
CID 71530921
Tert-butyl piperazin-4-ium-1-carboxylate
CID 6930546
tert-Butyl (4-(piperazin-1-yl)butyl)carbamate
CID 4134691
Tert-butyl Piperazine-1-carboxylate Hydrochloride
CID 2755973
N-Boc-piperazine-2,2,6,6-D4
CID 12263796

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate (CID 67235309) is tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCC[N+]12CCN(CC1)CC2.
What is the InChIKey of tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate?
The InChIKey is JXNPNMFMAYNRAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)14-4-8-16-9-5-15(6-10-16)7-11-16/h4-11H2,1-3H3/p+1.
What are the key properties of tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate?
tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate has a molecular weight of 256.37 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate is sourced from PubChem (CID 67235309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).