3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine

C115H193N9 — CID 159679448

About 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine

3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine (PubChem CID 159679448) has the molecular formula C115H193N9 and a molecular weight of 1701.87 g/mol. Its IUPAC name is 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine.

Molecular Properties

• Compound Name: 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine
• PubChem CID: 159679448
• Molecular Formula: C115H193N9
• Molecular Weight: 1701.87 g/mol
• Exact Mass: 1700.54
• IUPAC Name: 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine
• SMILES: CC(C#CC(C)(C)C)N1CC2CC2C1.CC(C#CC(C)(C)C)N1CCCCC1.CC(C)(C)C#CCN1CC2CC2C1.CC(C)(C)C#CCN1CCC2(CC2)C1.CC(C)(C)C#CCN1CCCCC1.C[C@@H](C#CC(C)(C)C)N1CC2CC2C1.C[C@@H](C#CC(C)(C)C)N1CCCCC1.C[C@H](C#CC(C)(C)C)N1CC2CC2C1.C[C@H](C#CC(C)(C)C)N1CCCCC1
• InChI: InChI=1S/4C13H21N.3C13H23N.C12H19N.C12H21N/c3*1-10(5-6-13(2,3)4)14-8-11-7-12(11)9-14;1-12(2,3)5-4-9-14-10-8-13(11-14)6-7-13;3*1-12(8-9-13(2,3)4)14-10-6-5-7-11-14;1-12(2,3)5-4-6-13-8-10-7-11(10)9-13;1-12(2,3)8-7-11-13-9-5-4-6-10-13/h3*10-12H,7-9H2,1-4H3;6-11H2,1-3H3;3*12H,5-7,10-11H2,1-4H3;10-11H,6-9H2,1-3H3;4-6,9-11H2,1-3H3/t2*10-,11?,12?;;;2*12-;;;/m10..10.../s1
• InChIKey: MVAKGXUTYJQBJD-URJGPWLKSA-N
• XLogP: 22.89
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1701.87
LogP ≤ 5	22.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine?

The IUPAC name of 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine (CID 159679448) is 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine.

What is the SMILES notation for 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine?

The canonical SMILES for 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine is CC(C#CC(C)(C)C)N1CC2CC2C1.CC(C#CC(C)(C)C)N1CCCCC1.CC(C)(C)C#CCN1CC2CC2C1.CC(C)(C)C#CCN1CCC2(CC2)C1.CC(C)(C)C#CCN1CCCCC1.C[C@@H](C#CC(C)(C)C)N1CC2CC2C1.C[C@@H](C#CC(C)(C)C)N1CCCCC1.C[C@H](C#CC(C)(C)C)N1CC2CC2C1.C[C@H](C#CC(C)(C)C)N1CCCCC1.

What is the InChIKey of 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine?

The InChIKey is MVAKGXUTYJQBJD-URJGPWLKSA-N. The full InChI is InChI=1S/4C13H21N.3C13H23N.C12H19N.C12H21N/c3*1-10(5-6-13(2,3)4)14-8-11-7-12(11)9-14;1-12(2,3)5-4-9-14-10-8-13(11-14)6-7-13;3*1-12(8-9-13(2,3)4)14-10-6-5-7-11-14;1-12(2,3)5-4-6-13-8-10-7-11(10)9-13;1-12(2,3)8-7-11-13-9-5-4-6-10-13/h3*10-12H,7-9H2,1-4H3;6-11H2,1-3H3;3*12H,5-7,10-11H2,1-4H3;10-11H,6-9H2,1-3H3;4-6,9-11H2,1-3H3/t2*10-,11?,12?;;;2*12-;;;/m10..10.../s1.

What are the key properties of 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine?

3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine has a molecular weight of 1701.87 g/mol, XLogP of 22.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-[(2R)-5,5-dimethylhex-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane;3-(5,5-dimethylhex-3-yn-2-yl)-3-azabicyclo[3.1.0]hexane;1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[3.1.0]hexane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)piperidine is sourced from PubChem (CID 159679448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).