tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate

C16H24N2O3 — CID 175544669

IUPACtert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(=O)C2(C)C)C1C#N
InChIInChI=1S/C16H24N2O3/c1-14(2,3)21-13(20)18-9-8-16(11(18)10-17)7-6-12(19)15(16,4)5/h11H,6-9H2,1-5H3
InChIKeyWLLBKSBAUPNVJE-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.89
Rot. Bonds

About tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate

tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate (PubChem CID 175544669) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate
PubChem CID175544669
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(=O)C2(C)C)C1C#N
InChIInChI=1S/C16H24N2O3/c1-14(2,3)21-13(20)18-9-8-16(11(18)10-17)7-6-12(19)15(16,4)5/h11H,6-9H2,1-5H3
InChIKeyWLLBKSBAUPNVJE-UHFFFAOYSA-N
XLogP2.89
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate
CID 176644968
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 176798374
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate
CID 155291112
tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate
CID 169138133
tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
CID 129031348
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate (CID 175544669) is tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(=O)C2(C)C)C1C#N.
What is the InChIKey of tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate?
The InChIKey is WLLBKSBAUPNVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-14(2,3)21-13(20)18-9-8-16(11(18)10-17)7-6-12(19)15(16,4)5/h11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate?
tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate has a molecular weight of 292.38 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 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 175544669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).