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

C18H33N3O2 — CID 103759161

IUPACtert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNC2CN3CCC2CC3)C1
InChIInChI=1S/C18H33N3O2/c1-18(2,3)23-17(22)21-8-4-5-14(12-21)11-19-16-13-20-9-6-15(16)7-10-20/h14-16,19H,4-13H2,1-3H3
InChIKeyRBZSRVFDPNZENW-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.32
Rot. Bonds3

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

tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 103759161) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
PubChem CID103759161
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nametert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNC2CN3CCC2CC3)C1
InChIInChI=1S/C18H33N3O2/c1-18(2,3)23-17(22)21-8-4-5-14(12-21)11-19-16-13-20-9-6-15(16)7-10-20/h14-16,19H,4-13H2,1-3H3
InChIKeyRBZSRVFDPNZENW-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

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Related Compounds

tert-butyl 3-[[(2-hydroxycyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 103680177
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 4-[(1-azabicyclo[3.2.1]octan-4-ylamino)methyl]piperidine-1-carboxylate
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tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate
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tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
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tert-butyl 3-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103881764
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103881772
tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246528
tert-butyl 3-[[(4-methoxy-4-methylpentan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 103700546
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-[[(2-hydroxy-3-methylbutyl)amino]methyl]piperidine-1-carboxylate
CID 111434433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate (CID 103759161) is tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNC2CN3CCC2CC3)C1.
What is the InChIKey of tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is RBZSRVFDPNZENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-18(2,3)23-17(22)21-8-4-5-14(12-21)11-19-16-13-20-9-6-15(16)7-10-20/h14-16,19H,4-13H2,1-3H3.
What are the key properties of tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(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 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103759161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).