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

C15H17ClN2O3 — CID 78760319

IUPAC[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C15H17ClN2O3/c1-15(2,3)8-13(19)20-9-12-17-18-14(21-12)10-6-4-5-7-11(10)16/h4-7H,8-9H2,1-3H3
InChIKeyGVKAORQUIMNEGO-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.87
Rot. Bonds4

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

[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate (PubChem CID 78760319) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate
PubChem CID78760319
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C15H17ClN2O3/c1-15(2,3)8-13(19)20-9-12-17-18-14(21-12)10-6-4-5-7-11(10)16/h4-7H,8-9H2,1-3H3
InChIKeyGVKAORQUIMNEGO-UHFFFAOYSA-N
XLogP3.87
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl butanoate
CID 78761992
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate
CID 78759935
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylcyclopropane-1-carboxylate
CID 78760443
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760380
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 9440946
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 41209311
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
CID 81228990
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 62821774
1-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]propan-1-one
CID 78801452
methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]acetate
CID 60670430
2-tert-butyl-4-chloro-5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one
CID 11406775
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 78860670

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate?
The IUPAC name of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate (CID 78760319) is [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate.
What is the SMILES notation for [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate?
The canonical SMILES for [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCc1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate?
The InChIKey is GVKAORQUIMNEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-15(2,3)8-13(19)20-9-12-17-18-14(21-12)10-6-4-5-7-11(10)16/h4-7H,8-9H2,1-3H3.
What are the key properties of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate?
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate has a molecular weight of 308.76 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate is sourced from PubChem (CID 78760319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).