tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate

C17H21NO3 — CID 141059646

IUPACtert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate
SMILESCc1ocnc1-c1ccccc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO3/c1-12-16(18-11-20-12)14-8-6-5-7-13(14)9-10-15(19)21-17(2,3)4/h5-8,11H,9-10H2,1-4H3
InChIKeyVWAUQDPSWBSZKJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate

tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate (PubChem CID 141059646) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate
PubChem CID141059646
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nametert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate
SMILESCc1ocnc1-c1ccccc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO3/c1-12-16(18-11-20-12)14-8-6-5-7-13(14)9-10-15(19)21-17(2,3)4/h5-8,11H,9-10H2,1-4H3
InChIKeyVWAUQDPSWBSZKJ-UHFFFAOYSA-N
XLogP3.92
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-[2-(2-hydroxyphenyl)phenyl]propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate (CID 141059646) is tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate is Cc1ocnc1-c1ccccc1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate?
The InChIKey is VWAUQDPSWBSZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-16(18-11-20-12)14-8-6-5-7-13(14)9-10-15(19)21-17(2,3)4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate?
tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate has a molecular weight of 287.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate is sourced from PubChem (CID 141059646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).