(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate

C17H25NO3 — CID 118516028

IUPAC(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ON1C(=O)C2C3CC(C4CCCC43)C21
InChIInChI=1S/C17H25NO3/c1-4-17(2,3)16(20)21-18-14-12-8-11(13(14)15(18)19)9-6-5-7-10(9)12/h9-14H,4-8H2,1-3H3
InChIKeyGIGDUAQVAOKACA-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.77
Rot. Bonds3

About (10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate

(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate (PubChem CID 118516028) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate
PubChem CID118516028
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ON1C(=O)C2C3CC(C4CCCC43)C21
InChIInChI=1S/C17H25NO3/c1-4-17(2,3)16(20)21-18-14-12-8-11(13(14)15(18)19)9-6-5-7-10(9)12/h9-14H,4-8H2,1-3H3
InChIKeyGIGDUAQVAOKACA-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,2-dimethylbutanoate
CID 159276090
1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one
CID 118029147
[(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 118155454
[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 59709620
3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one
CID 67963869
[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
CID 90164696
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate
CID 67963872
methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 160853076
(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
[4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 118100465
(2-ethylcyclopentyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 71099066

Frequently Asked Questions

What is the IUPAC name of (10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate?
The IUPAC name of (10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate (CID 118516028) is (10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)ON1C(=O)C2C3CC(C4CCCC43)C21.
What is the InChIKey of (10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate?
The InChIKey is GIGDUAQVAOKACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-17(2,3)16(20)21-18-14-12-8-11(13(14)15(18)19)9-6-5-7-10(9)12/h9-14H,4-8H2,1-3H3.
What are the key properties of (10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate?
(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate has a molecular weight of 291.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 118516028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).