3-ethynyl-1-hydroxypyrrolidine

C6H9NO — CID 54480917

IUPAC3-ethynyl-1-hydroxypyrrolidine
SMILESC#CC1CCN(O)C1
InChIInChI=1S/C6H9NO/c1-2-6-3-4-7(8)5-6/h1,6,8H,3-5H2
InChIKeyXOXZCCPUOLSQKG-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.33
Rot. Bonds

About 3-ethynyl-1-hydroxypyrrolidine

3-ethynyl-1-hydroxypyrrolidine (PubChem CID 54480917) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-ethynyl-1-hydroxypyrrolidine.

Molecular Properties

Compound Name3-ethynyl-1-hydroxypyrrolidine
PubChem CID54480917
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-ethynyl-1-hydroxypyrrolidine
SMILESC#CC1CCN(O)C1
InChIInChI=1S/C6H9NO/c1-2-6-3-4-7(8)5-6/h1,6,8H,3-5H2
InChIKeyXOXZCCPUOLSQKG-UHFFFAOYSA-N
XLogP0.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.33
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-ethynyl-1-hydroxypyrrolidine?
The IUPAC name of 3-ethynyl-1-hydroxypyrrolidine (CID 54480917) is 3-ethynyl-1-hydroxypyrrolidine.
What is the SMILES notation for 3-ethynyl-1-hydroxypyrrolidine?
The canonical SMILES for 3-ethynyl-1-hydroxypyrrolidine is C#CC1CCN(O)C1.
What is the InChIKey of 3-ethynyl-1-hydroxypyrrolidine?
The InChIKey is XOXZCCPUOLSQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-2-6-3-4-7(8)5-6/h1,6,8H,3-5H2.
What are the key properties of 3-ethynyl-1-hydroxypyrrolidine?
3-ethynyl-1-hydroxypyrrolidine has a molecular weight of 111.14 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-hydroxypyrrolidine is sourced from PubChem (CID 54480917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).