tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane

C21H34N2O2 — CID 158866999

IUPACtert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane
SMILESC.C.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.C#CC12CNCC1C2
InChIInChI=1S/C12H17NO2.C7H9N.2CH4/c1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;1-2-7-3-6(7)4-8-5-7;;/h1,9H,6-8H2,2-4H3;1,6,8H,3-5H2;2*1H4
InChIKeyJBJBHJJFUOMVEP-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.38
Rot. Bonds

About tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane

tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane (PubChem CID 158866999) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane.

Molecular Properties

Compound Nametert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane
PubChem CID158866999
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Nametert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane
SMILESC.C.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.C#CC12CNCC1C2
InChIInChI=1S/C12H17NO2.C7H9N.2CH4/c1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;1-2-7-3-6(7)4-8-5-7;;/h1,9H,6-8H2,2-4H3;1,6,8H,3-5H2;2*1H4
InChIKeyJBJBHJJFUOMVEP-UHFFFAOYSA-N
XLogP3.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;tert-butyl (1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;hydride;hydrochloride
CID 163755199
exo-3-Boc-6-ethynyl-3-azabicyclo[3.1.0]hexane
CID 176471084
cis-tert-Butyl1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177785709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane?
The IUPAC name of tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane (CID 158866999) is tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane.
What is the SMILES notation for tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane?
The canonical SMILES for tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane is C.C.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.C#CC12CNCC1C2.
What is the InChIKey of tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane?
The InChIKey is JBJBHJJFUOMVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C7H9N.2CH4/c1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;1-2-7-3-6(7)4-8-5-7;;/h1,9H,6-8H2,2-4H3;1,6,8H,3-5H2;2*1H4.
What are the key properties of tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane?
tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane has a molecular weight of 346.52 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane is sourced from PubChem (CID 158866999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).