(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C19H25N3O5 — CID 46528722

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCC(C)c1noc(COC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C19H25N3O5/c1-12(2)16-21-15(27-22-16)11-25-17(23)14-8-6-13(7-9-14)10-20-18(24)26-19(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,20,24)
InChIKeyFKRJYZWNJRCLRH-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.57
Rot. Bonds6

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 46528722) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID46528722
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCC(C)c1noc(COC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C19H25N3O5/c1-12(2)16-21-15(27-22-16)11-25-17(23)14-8-6-13(7-9-14)10-20-18(24)26-19(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,20,24)
InChIKeyFKRJYZWNJRCLRH-UHFFFAOYSA-N
XLogP3.57
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 46528722) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is CC(C)c1noc(COC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is FKRJYZWNJRCLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-12(2)16-21-15(27-22-16)11-25-17(23)14-8-6-13(7-9-14)10-20-18(24)26-19(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,20,24).
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 375.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 46528722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).