tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate

C13H20N2O2 — CID 56962171

IUPACtert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CC(C#N)C2
InChIInChI=1S/C13H20N2O2/c1-12(2,3)17-11(16)15-6-4-5-13(15)7-10(8-13)9-14/h10H,4-8H2,1-3H3
InChIKeyWYCNLUXRGLFHJA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.69
Rot. Bonds

About tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate

tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate (PubChem CID 56962171) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate
PubChem CID56962171
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CC(C#N)C2
InChIInChI=1S/C13H20N2O2/c1-12(2,3)17-11(16)15-6-4-5-13(15)7-10(8-13)9-14/h10H,4-8H2,1-3H3
InChIKeyWYCNLUXRGLFHJA-UHFFFAOYSA-N
XLogP2.69
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.4]octane-2-carboxylic acid
CID 56962184
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162
1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxa-1-azaspiro[4.4]nonane-8-carboxylic acid
CID 175669317
tert-butyl 6-amino-1-azaspiro[3.3]heptane-1-carboxylate
CID 56962197
tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate
CID 135395018
tert-butyl 6-(aminomethyl)-1-azaspiro[3.5]nonane-1-carboxylate
CID 155892408
tert-butyl 8-cyano-2-azaspiro[4.4]nonane-2-carboxylate
CID 127263616
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate
CID 86328278
tert-butyl 8-oxo-1,9-diazaspiro[4.6]undecane-1-carboxylate
CID 130765018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate?
The IUPAC name of tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate (CID 56962171) is tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate is CC(C)(C)OC(=O)N1CCCC12CC(C#N)C2.
What is the InChIKey of tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate?
The InChIKey is WYCNLUXRGLFHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-12(2,3)17-11(16)15-6-4-5-13(15)7-10(8-13)9-14/h10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate?
tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 56962171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).