(1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane

C13H21N — CID 176598945

IUPAC(1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane
SMILES[2H]C([2H])([2H])N1C[C@H]2CC[C@@H](C1)C2C#CC(C)C
InChIInChI=1S/C13H21N/c1-10(2)4-7-13-11-5-6-12(13)9-14(3)8-11/h10-13H,5-6,8-9H2,1-3H3/t11-,12+,13?/i3D3
InChIKeyKVZNVCDHRWGTKJ-BTYADZPVSA-N
MW194.34 g/mol
LogP2.23
Rot. Bonds1

About (1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane

(1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane (PubChem CID 176598945) has the molecular formula C13H21N and a molecular weight of 194.34 g/mol. Its IUPAC name is (1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane
PubChem CID176598945
Molecular FormulaC13H21N
Molecular Weight194.34 g/mol
Exact Mass194.19
IUPAC Name(1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane
SMILES[2H]C([2H])([2H])N1C[C@H]2CC[C@@H](C1)C2C#CC(C)C
InChIInChI=1S/C13H21N/c1-10(2)4-7-13-11-5-6-12(13)9-14(3)8-11/h10-13H,5-6,8-9H2,1-3H3/t11-,12+,13?/i3D3
InChIKeyKVZNVCDHRWGTKJ-BTYADZPVSA-N
XLogP2.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine
CID 176599610
6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 170689591
2-(3-methylbut-1-ynyl)oxetane
CID 118688794
1-(trideuteriomethyl)azetidin-3-amine;dihydrochloride
CID 162341172
6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane
CID 176599182
ethane;1-ethyl-4-(3-methylbut-1-ynyl)piperidine
CID 154671858
ethane;methane;3-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 177136991
1-methyl-3-(4-methylpent-2-ynyl)azetidine
CID 176599152
1-(trideuteriomethyl)pyrrolidin-3-amine
CID 171034745
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]propanamide
CID 155582693
1-(trideuteriomethyl)aziridine
CID 123923638
1,1,1-trideuterio-4-methylpent-2-yne
CID 176599635

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane (CID 176598945) is (1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane is [2H]C([2H])([2H])N1C[C@H]2CC[C@@H](C1)C2C#CC(C)C.
What is the InChIKey of (1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane?
The InChIKey is KVZNVCDHRWGTKJ-BTYADZPVSA-N. The full InChI is InChI=1S/C13H21N/c1-10(2)4-7-13-11-5-6-12(13)9-14(3)8-11/h10-13H,5-6,8-9H2,1-3H3/t11-,12+,13?/i3D3.
What are the key properties of (1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane?
(1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane has a molecular weight of 194.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 176598945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).