[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate

C14H16ClN3O3 — CID 99800428

IUPAC[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate
SMILESCN(C)c1noc(COC(=O)CCc2ccccc2Cl)n1
InChIInChI=1S/C14H16ClN3O3/c1-18(2)14-16-12(21-17-14)9-20-13(19)8-7-10-5-3-4-6-11(10)15/h3-6H,7-9H2,1-2H3
InChIKeyUFAXFFDVBWVRIZ-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.46
Rot. Bonds6

About [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate

[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate (PubChem CID 99800428) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate
PubChem CID99800428
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate
SMILESCN(C)c1noc(COC(=O)CCc2ccccc2Cl)n1
InChIInChI=1S/C14H16ClN3O3/c1-18(2)14-16-12(21-17-14)9-20-13(19)8-7-10-5-3-4-6-11(10)15/h3-6H,7-9H2,1-2H3
InChIKeyUFAXFFDVBWVRIZ-UHFFFAOYSA-N
XLogP2.46
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate?
The IUPAC name of [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate (CID 99800428) is [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate.
What is the SMILES notation for [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate?
The canonical SMILES for [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate is CN(C)c1noc(COC(=O)CCc2ccccc2Cl)n1.
What is the InChIKey of [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate?
The InChIKey is UFAXFFDVBWVRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-18(2)14-16-12(21-17-14)9-20-13(19)8-7-10-5-3-4-6-11(10)15/h3-6H,7-9H2,1-2H3.
What are the key properties of [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate?
[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate has a molecular weight of 309.75 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 99800428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).