tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate

C23H24N2O6 — CID 162354441

IUPACtert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1cccc2c1CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2
InChIInChI=1S/C23H24N2O6/c1-23(2,3)31-20(26)9-10-29-18-6-4-5-15-12-25(13-16(15)18)21(27)14-7-8-17-19(11-14)30-22(28)24-17/h4-8,11H,9-10,12-13H2,1-3H3,(H,24,28)
InChIKeyUTQYJHNUDRQCCC-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate

tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate (PubChem CID 162354441) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate
PubChem CID162354441
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Nametert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1cccc2c1CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2
InChIInChI=1S/C23H24N2O6/c1-23(2,3)31-20(26)9-10-29-18-6-4-5-15-12-25(13-16(15)18)21(27)14-7-8-17-19(11-14)30-22(28)24-17/h4-8,11H,9-10,12-13H2,1-3H3,(H,24,28)
InChIKeyUTQYJHNUDRQCCC-UHFFFAOYSA-N
XLogP3.39
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate?
The IUPAC name of tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate (CID 162354441) is tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate.
What is the SMILES notation for tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate?
The canonical SMILES for tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate is CC(C)(C)OC(=O)CCOc1cccc2c1CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2.
What is the InChIKey of tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate?
The InChIKey is UTQYJHNUDRQCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-23(2,3)31-20(26)9-10-29-18-6-4-5-15-12-25(13-16(15)18)21(27)14-7-8-17-19(11-14)30-22(28)24-17/h4-8,11H,9-10,12-13H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate?
tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate has a molecular weight of 424.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3-dihydroisoindol-4-yl]oxy]propanoate is sourced from PubChem (CID 162354441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).