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

C19H28ClKN2O2 — CID 163755199

IUPACpotassium;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
SMILESC#CC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.C#CC1[C@H]2CNC[C@@H]12.Cl.[H-].[K+]
InChIInChI=1S/C12H17NO2.C7H9N.ClH.K.H/c1-5-8-9-6-13(7-10(8)9)11(14)15-12(2,3)4;1-2-5-6-3-8-4-7(5)6;;;/h1,8-10H,6-7H2,2-4H3;1,5-8H,3-4H2;1H;;/q;;;+1;-1/t8?,9-,10+;5?,6-,7+;;;
InChIKeyCYOIIKYBLKPGNO-AZWICGSRSA-N
MW391.00 g/mol
LogP-0.64
Rot. Bonds

About 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

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 (PubChem CID 163755199) has the molecular formula C19H28ClKN2O2 and a molecular weight of 391.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepotassium;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
PubChem CID163755199
Molecular FormulaC19H28ClKN2O2
Molecular Weight391.00 g/mol
Exact Mass390.15
IUPAC Namepotassium;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
SMILESC#CC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.C#CC1[C@H]2CNC[C@@H]12.Cl.[H-].[K+]
InChIInChI=1S/C12H17NO2.C7H9N.ClH.K.H/c1-5-8-9-6-13(7-10(8)9)11(14)15-12(2,3)4;1-2-5-6-3-8-4-7(5)6;;;/h1,8-10H,6-7H2,2-4H3;1,5-8H,3-4H2;1H;;/q;;;+1;-1/t8?,9-,10+;5?,6-,7+;;;
InChIKeyCYOIIKYBLKPGNO-AZWICGSRSA-N
XLogP-0.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.00
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 157350993
2-Azabicyclo[3.1.0]hexane;tert-butyl 2-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 157930409
Tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-ethynyl-3-azabicyclo[3.1.0]hexane;methane
CID 158866999
3-Azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride
CID 159973479
potassium;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;1-[(1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;hydride;methane;hydrochloride
CID 163940871
tert-butyl ((1R,5S,6r)-3-azabicyclo[3.1.0]hexan-6-ylmethyl)carbamate
CID 176470015
(1R,5S,6s)-tert-butyl 6-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176470152
exo-3-Boc-6-ethynyl-3-azabicyclo[3.1.0]hexane
CID 176471084

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.C#CC1[C@H]2CNC[C@@H]12.Cl.[H-].[K+].
What is the InChIKey of 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?
The InChIKey is CYOIIKYBLKPGNO-AZWICGSRSA-N. The full InChI is InChI=1S/C12H17NO2.C7H9N.ClH.K.H/c1-5-8-9-6-13(7-10(8)9)11(14)15-12(2,3)4;1-2-5-6-3-8-4-7(5)6;;;/h1,8-10H,6-7H2,2-4H3;1,5-8H,3-4H2;1H;;/q;;;+1;-1/t8?,9-,10+;5?,6-,7+;;;.
What are the key properties of 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?
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 has a molecular weight of 391.00 g/mol, XLogP of -0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163755199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).