3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

C12H19NO — CID 171952605

IUPAC3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESC#CCCC1(O)CC2CCC(C1)N2C
InChIInChI=1S/C12H19NO/c1-3-4-7-12(14)8-10-5-6-11(9-12)13(10)2/h1,10-11,14H,4-9H2,2H3
InChIKeyVMIJFLAAUNPVSC-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.39
Rot. Bonds2

About 3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 171952605) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID171952605
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESC#CCCC1(O)CC2CCC(C1)N2C
InChIInChI=1S/C12H19NO/c1-3-4-7-12(14)8-10-5-6-11(9-12)13(10)2/h1,10-11,14H,4-9H2,2H3
InChIKeyVMIJFLAAUNPVSC-UHFFFAOYSA-N
XLogP1.39
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.39
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-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol (CID 171952605) is 3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol is C#CCCC1(O)CC2CCC(C1)N2C.
What is the InChIKey of 3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is VMIJFLAAUNPVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-4-7-12(14)8-10-5-6-11(9-12)13(10)2/h1,10-11,14H,4-9H2,2H3.
What are the key properties of 3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 193.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-8-methyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171952605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).