tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H19N3O2 — CID 151845123

IUPACtert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(=C(C#N)C#N)C2
InChIInChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)18-12-4-5-13(18)7-10(6-12)11(8-16)9-17/h12-13H,4-7H2,1-3H3
InChIKeySHMJXFJVOOGCEG-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.89
Rot. Bonds

About tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 151845123) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID151845123
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nametert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(=C(C#N)C#N)C2
InChIInChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)18-12-4-5-13(18)7-10(6-12)11(8-16)9-17/h12-13H,4-7H2,1-3H3
InChIKeySHMJXFJVOOGCEG-UHFFFAOYSA-N
XLogP2.89
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 2',3'-dimethylspiro[8-aza-3-azoniabicyclo[3.2.1]octane-3,1'-aziridin-1-ium]-8-carboxylate
CID 170102064
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 53244022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 151845123) is tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(=C(C#N)C#N)C2.
What is the InChIKey of tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SHMJXFJVOOGCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2,3)20-14(19)18-12-4-5-13(18)7-10(6-12)11(8-16)9-17/h12-13H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 151845123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).