1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide

C11H19N3O — CID 166844219

IUPAC1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)NCCC#N)C1
InChIInChI=1S/C11H19N3O/c1-11(2,3)14-7-9(8-14)10(15)13-6-4-5-12/h9H,4,6-8H2,1-3H3,(H,13,15)
InChIKeyQJBDFBSMONHEIU-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.75
Rot. Bonds3

About 1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide

1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide (PubChem CID 166844219) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide
PubChem CID166844219
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)NCCC#N)C1
InChIInChI=1S/C11H19N3O/c1-11(2,3)14-7-9(8-14)10(15)13-6-4-5-12/h9H,4,6-8H2,1-3H3,(H,13,15)
InChIKeyQJBDFBSMONHEIU-UHFFFAOYSA-N
XLogP0.75
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide (CID 166844219) is 1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide is CC(C)(C)N1CC(C(=O)NCCC#N)C1.
What is the InChIKey of 1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide?
The InChIKey is QJBDFBSMONHEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-11(2,3)14-7-9(8-14)10(15)13-6-4-5-12/h9H,4,6-8H2,1-3H3,(H,13,15).
What are the key properties of 1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide?
1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide has a molecular weight of 209.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(2-cyanoethyl)azetidine-3-carboxamide is sourced from PubChem (CID 166844219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).