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

C16H18N2O3 — CID 91456262

IUPAC2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCC(C)COC(=O)CC1C=C(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/h3-7,11,14,18H,8,10H2,1-2H3
InChIKeyLYYIJFLXIBJFAO-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.39
Rot. Bonds5

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

2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 91456262) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID91456262
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCC(C)COC(=O)CC1C=C(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/h3-7,11,14,18H,8,10H2,1-2H3
InChIKeyLYYIJFLXIBJFAO-UHFFFAOYSA-N
XLogP2.39
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-Cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 57099117
Methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 57263225
4-(5-oxo-4-propan-2-yl-2H-1,2-oxazol-3-yl)benzonitrile
CID 85827123
2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 90751298
2-methylpropyl 2-[(5R)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
CID 91600194

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate (CID 91456262) is 2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate is CC(C)COC(=O)CC1C=C(c2ccc(C#N)cc2)NO1.
What is the InChIKey of 2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is LYYIJFLXIBJFAO-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/h3-7,11,14,18H,8,10H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 286.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 91456262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).