2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid

C12H17NO4 — CID 115043031

IUPAC2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid
SMILESCc1nc(C2(C)CCOCC2)oc1CC(=O)O
InChIInChI=1S/C12H17NO4/c1-8-9(7-10(14)15)17-11(13-8)12(2)3-5-16-6-4-12/h3-7H2,1-2H3,(H,14,15)
InChIKeyHAZSZRMENIUCCG-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.68
Rot. Bonds3

About 2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid

2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid (PubChem CID 115043031) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid
PubChem CID115043031
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid
SMILESCc1nc(C2(C)CCOCC2)oc1CC(=O)O
InChIInChI=1S/C12H17NO4/c1-8-9(7-10(14)15)17-11(13-8)12(2)3-5-16-6-4-12/h3-7H2,1-2H3,(H,14,15)
InChIKeyHAZSZRMENIUCCG-UHFFFAOYSA-N
XLogP1.68
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid (CID 115043031) is 2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid is Cc1nc(C2(C)CCOCC2)oc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid?
The InChIKey is HAZSZRMENIUCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-9(7-10(14)15)17-11(13-8)12(2)3-5-16-6-4-12/h3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid?
2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid has a molecular weight of 239.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(4-methyloxan-4-yl)-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 115043031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).