methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate

C9H15NO3 — CID 39733687

IUPACmethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate
SMILESCOC(=O)CCC1=NC(C)(C)CO1
InChIInChI=1S/C9H15NO3/c1-9(2)6-13-7(10-9)4-5-8(11)12-3/h4-6H2,1-3H3
InChIKeyWKYMQJKHSOFCST-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.15
Rot. Bonds3

About methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate

methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate (PubChem CID 39733687) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate
PubChem CID39733687
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate
SMILESCOC(=O)CCC1=NC(C)(C)CO1
InChIInChI=1S/C9H15NO3/c1-9(2)6-13-7(10-9)4-5-8(11)12-3/h4-6H2,1-3H3
InChIKeyWKYMQJKHSOFCST-UHFFFAOYSA-N
XLogP1.15
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate?
The IUPAC name of methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate (CID 39733687) is methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate?
The canonical SMILES for methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate is COC(=O)CCC1=NC(C)(C)CO1.
What is the InChIKey of methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate?
The InChIKey is WKYMQJKHSOFCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2)6-13-7(10-9)4-5-8(11)12-3/h4-6H2,1-3H3.
What are the key properties of methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate?
methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate has a molecular weight of 185.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate is sourced from PubChem (CID 39733687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).