[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C17H19N3O5 — CID 55531516

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(C)Cc1noc(COC(=O)C(C)n2c(=O)oc3ccccc32)n1
InChIInChI=1S/C17H19N3O5/c1-10(2)8-14-18-15(25-19-14)9-23-16(21)11(3)20-12-6-4-5-7-13(12)24-17(20)22/h4-7,10-11H,8-9H2,1-3H3
InChIKeyKWBNUKJALXACNP-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.48
Rot. Bonds6

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 55531516) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID55531516
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(C)Cc1noc(COC(=O)C(C)n2c(=O)oc3ccccc32)n1
InChIInChI=1S/C17H19N3O5/c1-10(2)8-14-18-15(25-19-14)9-23-16(21)11(3)20-12-6-4-5-7-13(12)24-17(20)22/h4-7,10-11H,8-9H2,1-3H3
InChIKeyKWBNUKJALXACNP-UHFFFAOYSA-N
XLogP2.48
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 55531516) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate is CC(C)Cc1noc(COC(=O)C(C)n2c(=O)oc3ccccc32)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is KWBNUKJALXACNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10(2)8-14-18-15(25-19-14)9-23-16(21)11(3)20-12-6-4-5-7-13(12)24-17(20)22/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 345.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 55531516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).