3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane

C11H17N — CID 167620185

IUPAC3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane
SMILESC#CN1CC2CCC2C1C(C)C
InChIInChI=1S/C11H17N/c1-4-12-7-9-5-6-10(9)11(12)8(2)3/h1,8-11H,5-7H2,2-3H3
InChIKeyOUKGJXCUNSAKJH-UHFFFAOYSA-N
MW163.26 g/mol
LogP1.94
Rot. Bonds1

About 3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane

3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane (PubChem CID 167620185) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane
PubChem CID167620185
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane
SMILESC#CN1CC2CCC2C1C(C)C
InChIInChI=1S/C11H17N/c1-4-12-7-9-5-6-10(9)11(12)8(2)3/h1,8-11H,5-7H2,2-3H3
InChIKeyOUKGJXCUNSAKJH-UHFFFAOYSA-N
XLogP1.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane 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 3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane?
The IUPAC name of 3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane (CID 167620185) is 3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for 3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane is C#CN1CC2CCC2C1C(C)C.
What is the InChIKey of 3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane?
The InChIKey is OUKGJXCUNSAKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-4-12-7-9-5-6-10(9)11(12)8(2)3/h1,8-11H,5-7H2,2-3H3.
What are the key properties of 3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane?
3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane has a molecular weight of 163.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 167620185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).