3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine

C10H17NO — CID 156630102

IUPAC3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine
SMILESCOC1(C#CC(C)(C)C)CNC1
InChIInChI=1S/C10H17NO/c1-9(2,3)5-6-10(12-4)7-11-8-10/h11H,7-8H2,1-4H3
InChIKeyLPCBJJFDXRUKQO-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.02
Rot. Bonds1

About 3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine

3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine (PubChem CID 156630102) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine
PubChem CID156630102
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine
SMILESCOC1(C#CC(C)(C)C)CNC1
InChIInChI=1S/C10H17NO/c1-9(2,3)5-6-10(12-4)7-11-8-10/h11H,7-8H2,1-4H3
InChIKeyLPCBJJFDXRUKQO-UHFFFAOYSA-N
XLogP1.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine?
The IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine (CID 156630102) is 3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine.
What is the SMILES notation for 3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine?
The canonical SMILES for 3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine is COC1(C#CC(C)(C)C)CNC1.
What is the InChIKey of 3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine?
The InChIKey is LPCBJJFDXRUKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-9(2,3)5-6-10(12-4)7-11-8-10/h11H,7-8H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine?
3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine has a molecular weight of 167.25 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-ynyl)-3-methoxyazetidine is sourced from PubChem (CID 156630102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).