tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate

C16H22N2O3 — CID 162441717

IUPACtert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C#N)C(=O)C2(C)C)C1
InChIInChI=1S/C16H22N2O3/c1-14(2,3)21-13(20)18-7-6-16(10-18)8-11(9-17)12(19)15(16,4)5/h8H,6-7,10H2,1-5H3
InChIKeyNMJWJEQTLPFNNI-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.67
Rot. Bonds

About tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate

tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate (PubChem CID 162441717) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate
PubChem CID162441717
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C#N)C(=O)C2(C)C)C1
InChIInChI=1S/C16H22N2O3/c1-14(2,3)21-13(20)18-7-6-16(10-18)8-11(9-17)12(19)15(16,4)5/h8H,6-7,10H2,1-5H3
InChIKeyNMJWJEQTLPFNNI-UHFFFAOYSA-N
XLogP2.67
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate
CID 162442039
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CID 130067975
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 3-cyanospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70344591
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98060953
tert-butyl 3-(cyanomethyl)-3-ethylpyrrolidine-1-carboxylate
CID 130137418
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate?
The IUPAC name of tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate (CID 162441717) is tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate?
The canonical SMILES for tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(C#N)C(=O)C2(C)C)C1.
What is the InChIKey of tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate?
The InChIKey is NMJWJEQTLPFNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-14(2,3)21-13(20)18-7-6-16(10-18)8-11(9-17)12(19)15(16,4)5/h8H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate?
tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate is sourced from PubChem (CID 162441717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).