tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate

C18H33N3O2 — CID 103730079

IUPACtert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CN3CCC2CC3)CC1
InChIInChI=1S/C18H33N3O2/c1-18(2,3)23-17(22)21-10-4-14(5-11-21)12-19-16-13-20-8-6-15(16)7-9-20/h14-16,19H,4-13H2,1-3H3
InChIKeyLCUVGNKJQYWAGD-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 103730079) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
PubChem CID103730079
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nametert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CN3CCC2CC3)CC1
InChIInChI=1S/C18H33N3O2/c1-18(2,3)23-17(22)21-10-4-14(5-11-21)12-19-16-13-20-8-6-15(16)7-9-20/h14-16,19H,4-13H2,1-3H3
InChIKeyLCUVGNKJQYWAGD-UHFFFAOYSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-Quinuclidinecarbamic acid, ethyl ester
CID 379660
Tert-butyl 4-(2-(piperazin-1-yl)ethyl)piperidine-1-carboxylate
CID 19602955
Tert-butyl 2,5-diazabicyclo(2.2.2)octane-2-carboxylate
CID 56973608
Tert-butyl 4-(2-(piperidin-4-yl)ethyl)piperazine-1-carboxylate
CID 134441029
Tert-butyl 4-(3-(piperidin-4-yl)propyl)piperazine-1-carboxylate
CID 165655223
Tert-butyl 4-(3-(piperazin-1-yl)propyl)piperidine-1-carboxylate
CID 165881318
tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 165136898
tert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate
CID 165137008
Tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine
CID 175810514
Ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate
CID 134851747
(S)-Tert-butyl 4-methyl-4-(3-methylpiperazin-1-YL)piperidine-1-carboxylate
CID 17759466
Tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride
CID 18468695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate (CID 103730079) is tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC2CN3CCC2CC3)CC1.
What is the InChIKey of tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is LCUVGNKJQYWAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-18(2,3)23-17(22)21-10-4-14(5-11-21)12-19-16-13-20-8-6-15(16)7-9-20/h14-16,19H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 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-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103730079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).