2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

C16H18N2O3 — CID 11066048

IUPAC2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCC(C)COC(=O)CC1CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C16H18N2O3/c1-11(2)10-20-16(19)8-14-7-15(18-21-14)13-5-3-12(9-17)4-6-13/h3-6,11,14H,7-8,10H2,1-2H3
InChIKeyLVORKPIKLMGBBV-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.64
Rot. Bonds5

About 2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 11066048) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID11066048
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCC(C)COC(=O)CC1CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C16H18N2O3/c1-11(2)10-20-16(19)8-14-7-15(18-21-14)13-5-3-12(9-17)4-6-13/h3-6,11,14H,7-8,10H2,1-2H3
InChIKeyLVORKPIKLMGBBV-UHFFFAOYSA-N
XLogP2.64
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (CID 11066048) is 2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is CC(C)COC(=O)CC1CC(c2ccc(C#N)cc2)=NO1.
What is the InChIKey of 2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is LVORKPIKLMGBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(2)10-20-16(19)8-14-7-15(18-21-14)13-5-3-12(9-17)4-6-13/h3-6,11,14H,7-8,10H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 286.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 11066048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).