1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine

C11H19NO — CID 167655730

IUPAC1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine
SMILESC#CN1CC(C)(OC)CC1C(C)C
InChIInChI=1S/C11H19NO/c1-6-12-8-11(4,13-5)7-10(12)9(2)3/h1,9-10H,7-8H2,2-5H3
InChIKeyBLUWINADSSICJH-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.71
Rot. Bonds2

About 1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine

1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine (PubChem CID 167655730) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine
PubChem CID167655730
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine
SMILESC#CN1CC(C)(OC)CC1C(C)C
InChIInChI=1S/C11H19NO/c1-6-12-8-11(4,13-5)7-10(12)9(2)3/h1,9-10H,7-8H2,2-5H3
InChIKeyBLUWINADSSICJH-UHFFFAOYSA-N
XLogP1.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
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 1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine?
The IUPAC name of 1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine (CID 167655730) is 1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine.
What is the SMILES notation for 1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine?
The canonical SMILES for 1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine is C#CN1CC(C)(OC)CC1C(C)C.
What is the InChIKey of 1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine?
The InChIKey is BLUWINADSSICJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-6-12-8-11(4,13-5)7-10(12)9(2)3/h1,9-10H,7-8H2,2-5H3.
What are the key properties of 1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine?
1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine has a molecular weight of 181.28 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine is sourced from PubChem (CID 167655730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).