(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate

C16H23NO4 — CID 59815523

IUPAC(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2(CC1)CC(C#N)C(=O)O2
InChIInChI=1S/C16H23NO4/c1-4-15(2,3)14(19)20-12-5-7-16(8-6-12)9-11(10-17)13(18)21-16/h11-12H,4-9H2,1-3H3
InChIKeySOAIMCAXDVOFPD-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.73
Rot. Bonds3

About (3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate

(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate (PubChem CID 59815523) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
PubChem CID59815523
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2(CC1)CC(C#N)C(=O)O2
InChIInChI=1S/C16H23NO4/c1-4-15(2,3)14(19)20-12-5-7-16(8-6-12)9-11(10-17)13(18)21-16/h11-12H,4-9H2,1-3H3
InChIKeySOAIMCAXDVOFPD-UHFFFAOYSA-N
XLogP2.73
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 59815472
[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 58676266
(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
CID 167550898
(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
CID 154612041
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
(1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate
CID 59440492
(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate
CID 122606101
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
(6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate
CID 147646260

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate (CID 59815523) is (3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC2(CC1)CC(C#N)C(=O)O2.
What is the InChIKey of (3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate?
The InChIKey is SOAIMCAXDVOFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-15(2,3)14(19)20-12-5-7-16(8-6-12)9-11(10-17)13(18)21-16/h11-12H,4-9H2,1-3H3.
What are the key properties of (3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate?
(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59815523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).