2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane

C11H17N — CID 156685076

IUPAC2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane
SMILESC#CC1CC2CC2N1C(C)(C)C
InChIInChI=1S/C11H17N/c1-5-9-6-8-7-10(8)12(9)11(2,3)4/h1,8-10H,6-7H2,2-4H3
InChIKeyOEHGRUYOVFBESQ-UHFFFAOYSA-N
MW163.26 g/mol
LogP1.88
Rot. Bonds

About 2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane

2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane (PubChem CID 156685076) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane
PubChem CID156685076
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane
SMILESC#CC1CC2CC2N1C(C)(C)C
InChIInChI=1S/C11H17N/c1-5-9-6-8-7-10(8)12(9)11(2,3)4/h1,8-10H,6-7H2,2-4H3
InChIKeyOEHGRUYOVFBESQ-UHFFFAOYSA-N
XLogP1.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,5S)-3-ethynyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170396660
1-(2-tert-butyl-2-azabicyclo[3.1.0]hexan-3-yl)-2,2-dimethylpropan-1-one
CID 58341263
(2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine
CID 157285289
(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 162010122
(1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58364482
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299
(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 59701515
(2S,3aS,6aS)-1,2-ditert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole;(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 159306478
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
(1R,3R,5R)-2-tert-butyl-6,6-difluoro-3-methyl-2-azabicyclo[3.2.0]heptane
CID 153298728
(1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene
CID 170283660
(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615808

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane?
The IUPAC name of 2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane (CID 156685076) is 2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane is C#CC1CC2CC2N1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane?
The InChIKey is OEHGRUYOVFBESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-5-9-6-8-7-10(8)12(9)11(2,3)4/h1,8-10H,6-7H2,2-4H3.
What are the key properties of 2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane?
2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane has a molecular weight of 163.26 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 156685076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).