tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate

C16H22N2O3 — CID 162442039

IUPACtert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C#N)C(=O)CC2)CC1
InChIInChI=1S/C16H22N2O3/c1-15(2,3)21-14(20)18-8-6-16(7-9-18)5-4-13(19)12(10-16)11-17/h10H,4-9H2,1-3H3
InChIKeyULBRZHHINFFQRC-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.82
Rot. Bonds

About tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate

tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate (PubChem CID 162442039) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate
PubChem CID162442039
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C#N)C(=O)CC2)CC1
InChIInChI=1S/C16H22N2O3/c1-15(2,3)21-14(20)18-8-6-16(7-9-18)5-4-13(19)12(10-16)11-17/h10H,4-9H2,1-3H3
InChIKeyULBRZHHINFFQRC-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate
CID 162441717
tert-butyl 3-cyanospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70344591
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 2-oxo-9-azaspiro[4.6]undec-3-ene-9-carboxylate
CID 176830115
tert-butyl 4-cyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate
CID 77230546
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 2-amino-2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
CID 137433030
tert-butyl 2-oxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 22975821
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 125451649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate?
The IUPAC name of tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate (CID 162442039) is tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate?
The canonical SMILES for tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(C#N)C(=O)CC2)CC1.
What is the InChIKey of tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate?
The InChIKey is ULBRZHHINFFQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-15(2,3)21-14(20)18-8-6-16(7-9-18)5-4-13(19)12(10-16)11-17/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate?
tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-cyano-9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate is sourced from PubChem (CID 162442039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).