[9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

C17H23NO6 — CID 118910076

IUPAC[9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)NC(C)=O
InChIInChI=1S/C17H23NO6/c1-5-17(3,4)16(22)24-13-8-6-9-11(15(21)23-12(9)13)10(8)14(20)18-7(2)19/h8-13H,5-6H2,1-4H3,(H,18,19,20)
InChIKeyNRFUEOLLFBVFCH-UHFFFAOYSA-N
MW337.37 g/mol
LogP0.80
Rot. Bonds4

About [9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

[9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (PubChem CID 118910076) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is [9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
PubChem CID118910076
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name[9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)NC(C)=O
InChIInChI=1S/C17H23NO6/c1-5-17(3,4)16(22)24-13-8-6-9-11(15(21)23-12(9)13)10(8)14(20)18-7(2)19/h8-13H,5-6H2,1-4H3,(H,18,19,20)
InChIKeyNRFUEOLLFBVFCH-UHFFFAOYSA-N
XLogP0.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (CID 118910076) is [9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)NC(C)=O.
What is the InChIKey of [9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is NRFUEOLLFBVFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-5-17(3,4)16(22)24-13-8-6-9-11(15(21)23-12(9)13)10(8)14(20)18-7(2)19/h8-13H,5-6H2,1-4H3,(H,18,19,20).
What are the key properties of [9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
[9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 337.37 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(acetylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118910076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).