tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate

C18H34N4O2 — CID 102560429

IUPACtert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC2CN3CCN2CC3)CC1
InChIInChI=1S/C18H34N4O2/c1-18(2,3)24-17(23)22-6-4-15(5-7-22)12-19-13-16-14-20-8-10-21(16)11-9-20/h15-16,19H,4-14H2,1-3H3
InChIKeyWITNFIDXXQTHDH-UHFFFAOYSA-N
MW338.50 g/mol
LogP1.22
Rot. Bonds4

About tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 102560429) has the molecular formula C18H34N4O2 and a molecular weight of 338.50 g/mol. Its IUPAC name is tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate
PubChem CID102560429
Molecular FormulaC18H34N4O2
Molecular Weight338.50 g/mol
Exact Mass338.27
IUPAC Nametert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC2CN3CCN2CC3)CC1
InChIInChI=1S/C18H34N4O2/c1-18(2,3)24-17(23)22-6-4-15(5-7-22)12-19-13-16-14-20-8-10-21(16)11-9-20/h15-16,19H,4-14H2,1-3H3
InChIKeyWITNFIDXXQTHDH-UHFFFAOYSA-N
XLogP1.22
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride
CID 167597012
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
Tert-butyl 4-[2-(4-piperidin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 19602721
Tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate
CID 20619447
tert-butyl 4-[4-[[(1R,2R)-2-aminocyclohexyl]amino]-1-piperidyl]-4-methyl-piperidine-1-carboxylate
CID 57619817
Tert-butyl 4-[4-[(2-aminocyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 57619820
tert-butyl 4-[4-[[(1S,2R)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 57619823
tert-butyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]-1-piperidyl]-4-methyl-piperidine-1-carboxylate
CID 57619826
tert-butyl N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 59773384

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate (CID 102560429) is tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCC2CN3CCN2CC3)CC1.
What is the InChIKey of tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is WITNFIDXXQTHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2/c1-18(2,3)24-17(23)22-6-4-15(5-7-22)12-19-13-16-14-20-8-10-21(16)11-9-20/h15-16,19H,4-14H2,1-3H3.
What are the key properties of tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 338.50 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 102560429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).