3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile

C13H19N3O — CID 129269341

IUPAC3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile
SMILESCN1CC2CCC(C1)N2C(=O)C1CC(C#N)C1
InChIInChI=1S/C13H19N3O/c1-15-7-11-2-3-12(8-15)16(11)13(17)10-4-9(5-10)6-14/h9-12H,2-5,7-8H2,1H3
InChIKeyZVMXXESFMLGNGS-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.84
Rot. Bonds1

About 3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile

3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile (PubChem CID 129269341) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile
PubChem CID129269341
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile
SMILESCN1CC2CCC(C1)N2C(=O)C1CC(C#N)C1
InChIInChI=1S/C13H19N3O/c1-15-7-11-2-3-12(8-15)16(11)13(17)10-4-9(5-10)6-14/h9-12H,2-5,7-8H2,1H3
InChIKeyZVMXXESFMLGNGS-UHFFFAOYSA-N
XLogP0.84
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile (CID 129269341) is 3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile is CN1CC2CCC(C1)N2C(=O)C1CC(C#N)C1.
What is the InChIKey of 3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile?
The InChIKey is ZVMXXESFMLGNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-15-7-11-2-3-12(8-15)16(11)13(17)10-4-9(5-10)6-14/h9-12H,2-5,7-8H2,1H3.
What are the key properties of 3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile?
3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 129269341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).