1-ethynyl-2-propan-2-ylazetidin-3-ol

C8H13NO — CID 167684553

IUPAC1-ethynyl-2-propan-2-ylazetidin-3-ol
SMILESC#CN1CC(O)C1C(C)C
InChIInChI=1S/C8H13NO/c1-4-9-5-7(10)8(9)6(2)3/h1,6-8,10H,5H2,2-3H3
InChIKeyKDCADRYBANWORV-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.28
Rot. Bonds1

About 1-ethynyl-2-propan-2-ylazetidin-3-ol

1-ethynyl-2-propan-2-ylazetidin-3-ol (PubChem CID 167684553) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-ethynyl-2-propan-2-ylazetidin-3-ol.

Molecular Properties

Compound Name1-ethynyl-2-propan-2-ylazetidin-3-ol
PubChem CID167684553
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-ethynyl-2-propan-2-ylazetidin-3-ol
SMILESC#CN1CC(O)C1C(C)C
InChIInChI=1S/C8H13NO/c1-4-9-5-7(10)8(9)6(2)3/h1,6-8,10H,5H2,2-3H3
InChIKeyKDCADRYBANWORV-UHFFFAOYSA-N
XLogP0.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethynyl-2-propan-2-ylazetidin-3-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-propan-2-ylazetidin-3-ol?
The IUPAC name of 1-ethynyl-2-propan-2-ylazetidin-3-ol (CID 167684553) is 1-ethynyl-2-propan-2-ylazetidin-3-ol.
What is the SMILES notation for 1-ethynyl-2-propan-2-ylazetidin-3-ol?
The canonical SMILES for 1-ethynyl-2-propan-2-ylazetidin-3-ol is C#CN1CC(O)C1C(C)C.
What is the InChIKey of 1-ethynyl-2-propan-2-ylazetidin-3-ol?
The InChIKey is KDCADRYBANWORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-9-5-7(10)8(9)6(2)3/h1,6-8,10H,5H2,2-3H3.
What are the key properties of 1-ethynyl-2-propan-2-ylazetidin-3-ol?
1-ethynyl-2-propan-2-ylazetidin-3-ol has a molecular weight of 139.20 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-propan-2-ylazetidin-3-ol is sourced from PubChem (CID 167684553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).