ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C8H13NO3 — CID 642426

IUPACethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CC(C)=NO1
InChIInChI=1S/C8H13NO3/c1-4-11-7(10)8(3)5-6(2)9-12-8/h4-5H2,1-3H3/t8-/m0/s1
InChIKeyUNACKRPJLGBGEE-QMMMGPOBSA-N
MW171.20 g/mol
LogP1.10
Rot. Bonds2

About ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 642426) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID642426
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CC(C)=NO1
InChIInChI=1S/C8H13NO3/c1-4-11-7(10)8(3)5-6(2)9-12-8/h4-5H2,1-3H3/t8-/m0/s1
InChIKeyUNACKRPJLGBGEE-QMMMGPOBSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 642426) is ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)[C@]1(C)CC(C)=NO1.
What is the InChIKey of ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is UNACKRPJLGBGEE-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-11-7(10)8(3)5-6(2)9-12-8/h4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 642426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).