2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate

C19H23NO6S — CID 177097550

IUPAC2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(=O)OC1C2CC3C1NS(=O)(=O)C3C2C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C19H23NO6S/c1-10(21)25-16-12-9-13-15(16)20-27(23,24)17(13)14(12)18(22)26-19(2,3)11-7-5-4-6-8-11/h4-8,12-17,20H,9H2,1-3H3
InChIKeyOIVKEUFQHYWZAF-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.33
Rot. Bonds4

About 2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate

2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate (PubChem CID 177097550) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate
PubChem CID177097550
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(=O)OC1C2CC3C1NS(=O)(=O)C3C2C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C19H23NO6S/c1-10(21)25-16-12-9-13-15(16)20-27(23,24)17(13)14(12)18(22)26-19(2,3)11-7-5-4-6-8-11/h4-8,12-17,20H,9H2,1-3H3
InChIKeyOIVKEUFQHYWZAF-UHFFFAOYSA-N
XLogP1.33
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The IUPAC name of 2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate (CID 177097550) is 2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate.
What is the SMILES notation for 2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The canonical SMILES for 2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate is CC(=O)OC1C2CC3C1NS(=O)(=O)C3C2C(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The InChIKey is OIVKEUFQHYWZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-10(21)25-16-12-9-13-15(16)20-27(23,24)17(13)14(12)18(22)26-19(2,3)11-7-5-4-6-8-11/h4-8,12-17,20H,9H2,1-3H3.
What are the key properties of 2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate?
2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate is sourced from PubChem (CID 177097550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).