3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one

C21H36N4O2 — CID 169289864

IUPAC3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one
SMILESCC(C)(C)OC[C@]12CCCN1[C@@H](Cn1cc(CC(=O)C(C)(C)C)nn1)CC2
InChIInChI=1S/C21H36N4O2/c1-19(2,3)18(26)12-16-13-24(23-22-16)14-17-8-10-21(9-7-11-25(17)21)15-27-20(4,5)6/h13,17H,7-12,14-15H2,1-6H3/t17-,21-/m1/s1
InChIKeyOEXGCQJVNIDHJE-DYESRHJHSA-N
MW376.55 g/mol
LogP3.25
Rot. Bonds6

About 3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one

3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one (PubChem CID 169289864) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one
PubChem CID169289864
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one
SMILESCC(C)(C)OC[C@]12CCCN1[C@@H](Cn1cc(CC(=O)C(C)(C)C)nn1)CC2
InChIInChI=1S/C21H36N4O2/c1-19(2,3)18(26)12-16-13-24(23-22-16)14-17-8-10-21(9-7-11-25(17)21)15-27-20(4,5)6/h13,17H,7-12,14-15H2,1-6H3/t17-,21-/m1/s1
InChIKeyOEXGCQJVNIDHJE-DYESRHJHSA-N
XLogP3.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one with MolForge

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Related Compounds

4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one
CID 169289910
(3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176734725
[8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate
CID 176799935
2-[2-[[(3R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxycarbonylamino]ethoxy]ethyl 2,2-dimethylpropanoate
CID 169289833
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608
tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 97184474
[1-[[(2S)-1-methylpiperidin-2-yl]methyl]triazol-4-yl]methanol
CID 129493953
tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 129493782
1-[2-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 121208743
[(3S,8S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 156598778
[1-[[(2R)-1-methylpiperidin-2-yl]methyl]triazol-4-yl]methanamine
CID 129496715
[1-[[(1S)-2,2,3,3-tetramethylcyclopentyl]methyl]triazol-4-yl]methanol
CID 58477079

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one (CID 169289864) is 3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one is CC(C)(C)OC[C@]12CCCN1[C@@H](Cn1cc(CC(=O)C(C)(C)C)nn1)CC2.
What is the InChIKey of 3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one?
The InChIKey is OEXGCQJVNIDHJE-DYESRHJHSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-19(2,3)18(26)12-16-13-24(23-22-16)14-17-8-10-21(9-7-11-25(17)21)15-27-20(4,5)6/h13,17H,7-12,14-15H2,1-6H3/t17-,21-/m1/s1.
What are the key properties of 3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one?
3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one has a molecular weight of 376.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one is sourced from PubChem (CID 169289864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).