tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

C11H16N2O2 — CID 59529950

IUPACtert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C#N)C2C1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-5-8-7(4-12)9(8)6-13/h7-9H,5-6H2,1-3H3
InChIKeyNQLPDUDIPJLXMZ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.62
Rot. Bonds

About tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 59529950) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID59529950
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nametert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C#N)C2C1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-5-8-7(4-12)9(8)6-13/h7-9H,5-6H2,1-3H3
InChIKeyNQLPDUDIPJLXMZ-UHFFFAOYSA-N
XLogP1.62
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-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,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 4-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582609
tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 83681070
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 59529950) is tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C#N)C2C1.
What is the InChIKey of tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is NQLPDUDIPJLXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-5-8-7(4-12)9(8)6-13/h7-9H,5-6H2,1-3H3.
What are the key properties of tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 59529950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).