methyl 5-tert-butyl-1,2-oxazole-4-carboxylate

C9H13NO3 — CID 21039678

IUPACmethyl 5-tert-butyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1cnoc1C(C)(C)C
InChIInChI=1S/C9H13NO3/c1-9(2,3)7-6(5-10-13-7)8(11)12-4/h5H,1-4H3
InChIKeyANPUWOADBFCFPN-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.76
Rot. Bonds1

About methyl 5-tert-butyl-1,2-oxazole-4-carboxylate

methyl 5-tert-butyl-1,2-oxazole-4-carboxylate (PubChem CID 21039678) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 5-tert-butyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-1,2-oxazole-4-carboxylate
PubChem CID21039678
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 5-tert-butyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1cnoc1C(C)(C)C
InChIInChI=1S/C9H13NO3/c1-9(2,3)7-6(5-10-13-7)8(11)12-4/h5H,1-4H3
InChIKeyANPUWOADBFCFPN-UHFFFAOYSA-N
XLogP1.76
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-tert-butyl-1,2-oxazole-4-carboxylate (CID 21039678) is methyl 5-tert-butyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-1,2-oxazole-4-carboxylate is COC(=O)c1cnoc1C(C)(C)C.
What is the InChIKey of methyl 5-tert-butyl-1,2-oxazole-4-carboxylate?
The InChIKey is ANPUWOADBFCFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-9(2,3)7-6(5-10-13-7)8(11)12-4/h5H,1-4H3.
What are the key properties of methyl 5-tert-butyl-1,2-oxazole-4-carboxylate?
methyl 5-tert-butyl-1,2-oxazole-4-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 21039678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).