N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide

C14H21N3O — CID 80598462

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)NC2CN3CCC2CC3)C1
InChIInChI=1S/C14H21N3O/c1-10-6-14(7-10,9-15)13(18)16-12-8-17-4-2-11(12)3-5-17/h10-12H,2-8H2,1H3,(H,16,18)
InChIKeyCPGSWXHGQWXVOF-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.14
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide (PubChem CID 80598462) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide
PubChem CID80598462
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)NC2CN3CCC2CC3)C1
InChIInChI=1S/C14H21N3O/c1-10-6-14(7-10,9-15)13(18)16-12-8-17-4-2-11(12)3-5-17/h10-12H,2-8H2,1H3,(H,16,18)
InChIKeyCPGSWXHGQWXVOF-UHFFFAOYSA-N
XLogP1.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(3-methylpyrrolidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 80501516
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpyrrolidine-3-carboxamide
CID 63138598
1-cyano-3-methyl-N-(1-propylpiperidin-4-yl)cyclobutane-1-carboxamide
CID 80502317
1-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylcyclobutane-1-carbonitrile
CID 80501388
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952724
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952725
1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
CID 114827861
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)propanamide
CID 62637094
1-cyano-3-methyl-N-(thiolan-3-yl)cyclobutane-1-carboxamide
CID 103755604
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpiperidine-2-carboxamide
CID 104596076
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide
CID 80591990
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240963

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide (CID 80598462) is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide is CC1CC(C#N)(C(=O)NC2CN3CCC2CC3)C1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The InChIKey is CPGSWXHGQWXVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-6-14(7-10,9-15)13(18)16-12-8-17-4-2-11(12)3-5-17/h10-12H,2-8H2,1H3,(H,16,18).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide has a molecular weight of 247.34 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80598462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).