(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate

C16H20N2O5 — CID 90246307

IUPAC(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate
SMILESCCC(C)(C)C(=O)NC(=O)OC1C2CC3C1OC(=O)C3C2C#N
InChIInChI=1S/C16H20N2O5/c1-4-16(2,3)14(20)18-15(21)23-11-7-5-8-10(9(7)6-17)13(19)22-12(8)11/h7-12H,4-5H2,1-3H3,(H,18,20,21)
InChIKeyXGOGYNZOEKOGDJ-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.38
Rot. Bonds3

About (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate

(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate (PubChem CID 90246307) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate.

Molecular Properties

Compound Name(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate
PubChem CID90246307
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate
SMILESCCC(C)(C)C(=O)NC(=O)OC1C2CC3C1OC(=O)C3C2C#N
InChIInChI=1S/C16H20N2O5/c1-4-16(2,3)14(20)18-15(21)23-11-7-5-8-10(9(7)6-17)13(19)22-12(8)11/h7-12H,4-5H2,1-3H3,(H,18,20,21)
InChIKeyXGOGYNZOEKOGDJ-UHFFFAOYSA-N
XLogP1.38
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethenoxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile
CID 58122807
[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 58887118
[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59172700
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
methyl 2-(2-amino-2-ethyl-4,4-dimethylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 145198447
(2-ethylcyclopentyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 71099066
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
2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide
CID 122413678
(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 59815472
cyclopentyl 2-(3-iodo-2,2-dimethylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118312703
4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate
CID 164747576
(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 121368421

Frequently Asked Questions

What is the IUPAC name of (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate?
The IUPAC name of (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate (CID 90246307) is (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate.
What is the SMILES notation for (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate?
The canonical SMILES for (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate is CCC(C)(C)C(=O)NC(=O)OC1C2CC3C1OC(=O)C3C2C#N.
What is the InChIKey of (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate?
The InChIKey is XGOGYNZOEKOGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-4-16(2,3)14(20)18-15(21)23-11-7-5-8-10(9(7)6-17)13(19)22-12(8)11/h7-12H,4-5H2,1-3H3,(H,18,20,21).
What are the key properties of (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate?
(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate has a molecular weight of 320.35 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) N-(2,2-dimethylbutanoyl)carbamate is sourced from PubChem (CID 90246307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).