N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide

C13H21N3O — CID 166843421

IUPACN-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NC12CCC1CN(C#N)C2
InChIInChI=1S/C13H21N3O/c1-4-12(2,3)11(17)15-13-6-5-10(13)7-16(8-13)9-14/h10H,4-8H2,1-3H3,(H,15,17)
InChIKeyHAIBLGYGSBSXBR-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.48
Rot. Bonds3

About N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide

N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide (PubChem CID 166843421) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide
PubChem CID166843421
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NC12CCC1CN(C#N)C2
InChIInChI=1S/C13H21N3O/c1-4-12(2,3)11(17)15-13-6-5-10(13)7-16(8-13)9-14/h10H,4-8H2,1-3H3,(H,15,17)
InChIKeyHAIBLGYGSBSXBR-UHFFFAOYSA-N
XLogP1.48
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide?
The IUPAC name of N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide (CID 166843421) is N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide.
What is the SMILES notation for N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide?
The canonical SMILES for N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NC12CCC1CN(C#N)C2.
What is the InChIKey of N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide?
The InChIKey is HAIBLGYGSBSXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-12(2,3)11(17)15-13-6-5-10(13)7-16(8-13)9-14/h10H,4-8H2,1-3H3,(H,15,17).
What are the key properties of N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide?
N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide has a molecular weight of 235.33 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-2,2-dimethylbutanamide is sourced from PubChem (CID 166843421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).