methyl 1,3-oxazole-4-carboxylate

C5H5NO3 — CID 22647202

IUPACmethyl 1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1cocn1
InChIInChI=1S/C5H5NO3/c1-8-5(7)4-2-9-3-6-4/h2-3H,1H3
InChIKeyJZSAEGOONAZWSA-UHFFFAOYSA-N
MW127.10 g/mol
LogP0.46
Rot. Bonds1

About methyl 1,3-oxazole-4-carboxylate

methyl 1,3-oxazole-4-carboxylate (PubChem CID 22647202) has the molecular formula C5H5NO3 and a molecular weight of 127.10 g/mol. Its IUPAC name is methyl 1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-oxazole-4-carboxylate
PubChem CID22647202
Molecular FormulaC5H5NO3
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Namemethyl 1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1cocn1
InChIInChI=1S/C5H5NO3/c1-8-5(7)4-2-9-3-6-4/h2-3H,1H3
InChIKeyJZSAEGOONAZWSA-UHFFFAOYSA-N
XLogP0.46
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 1,3-oxazole-4-carboxylate (CID 22647202) is methyl 1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 1,3-oxazole-4-carboxylate is COC(=O)c1cocn1.
What is the InChIKey of methyl 1,3-oxazole-4-carboxylate?
The InChIKey is JZSAEGOONAZWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3/c1-8-5(7)4-2-9-3-6-4/h2-3H,1H3.
What are the key properties of methyl 1,3-oxazole-4-carboxylate?
methyl 1,3-oxazole-4-carboxylate has a molecular weight of 127.10 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-oxazole-4-carboxylate is sourced from PubChem (CID 22647202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).