methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate

C8H13NO3 — CID 167633420

IUPACmethyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CC1=NCCO1
InChIInChI=1S/C8H13NO3/c1-6(8(10)11-2)5-7-9-3-4-12-7/h6H,3-5H2,1-2H3
InChIKeyODBGGPJWOCHTES-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.61
Rot. Bonds3

About methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate

methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate (PubChem CID 167633420) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate
PubChem CID167633420
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CC1=NCCO1
InChIInChI=1S/C8H13NO3/c1-6(8(10)11-2)5-7-9-3-4-12-7/h6H,3-5H2,1-2H3
InChIKeyODBGGPJWOCHTES-UHFFFAOYSA-N
XLogP0.61
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate?
The IUPAC name of methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate (CID 167633420) is methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate is COC(=O)C(C)CC1=NCCO1.
What is the InChIKey of methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate?
The InChIKey is ODBGGPJWOCHTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(8(10)11-2)5-7-9-3-4-12-7/h6H,3-5H2,1-2H3.
What are the key properties of methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate?
methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate has a molecular weight of 171.20 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropanoate is sourced from PubChem (CID 167633420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).