2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C11H16N2O2 — CID 90355706

IUPAC2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CC2CC21C#N
InChIInChI=1S/C11H16N2O2/c1-10(2,3)8-11(6-12)4-7(11)5-13(8)9(14)15/h7-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyFAIJTZWVKXBOOQ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.92
Rot. Bonds

About 2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 90355706) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID90355706
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CC2CC21C#N
InChIInChI=1S/C11H16N2O2/c1-10(2,3)8-11(6-12)4-7(11)5-13(8)9(14)15/h7-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyFAIJTZWVKXBOOQ-UHFFFAOYSA-N
XLogP1.92
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
CID 152726112
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 151585487
(2S,3S)-3-cyano-2-methylazetidine-1-carboxylic acid
CID 146452830
2-tert-butyl-3-iodoazetidine-1-carboxylic acid
CID 68657864
2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 66605152
2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid
CID 129205905
2-aminoaziridine-1-carboxylic acid
CID 154148433
2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 130407968
2-tert-butyl-3-hydroxy-4-methylpyrrolidine-1-carboxylic acid
CID 174237970
(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid
CID 91519767
2-tert-butyl-2-cyano-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 146599492

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 90355706) is 2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(C)C1N(C(=O)O)CC2CC21C#N.
What is the InChIKey of 2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is FAIJTZWVKXBOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-10(2,3)8-11(6-12)4-7(11)5-13(8)9(14)15/h7-8H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 90355706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).