ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate

C8H13NO3 — CID 566610

IUPACethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1(C)C
InChIInChI=1S/C8H13NO3/c1-4-11-7(10)6-8(2,3)12-5-9-6/h5-6H,4H2,1-3H3
InChIKeyKXGOYVFZXLGEMQ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.76
Rot. Bonds2

About ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate

ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate (PubChem CID 566610) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate
PubChem CID566610
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1(C)C
InChIInChI=1S/C8H13NO3/c1-4-11-7(10)6-8(2,3)12-5-9-6/h5-6H,4H2,1-3H3
InChIKeyKXGOYVFZXLGEMQ-UHFFFAOYSA-N
XLogP0.76
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate (CID 566610) is ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate is CCOC(=O)C1N=COC1(C)C.
What is the InChIKey of ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate?
The InChIKey is KXGOYVFZXLGEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-11-7(10)6-8(2,3)12-5-9-6/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate?
ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-4H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 566610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).