1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone

C9H15NO2 — CID 13024426

IUPAC1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone
SMILESCCC1=N[C@@H](C)[C@](C)(C(C)=O)O1
InChIInChI=1S/C9H15NO2/c1-5-8-10-6(2)9(4,12-8)7(3)11/h6H,5H2,1-4H3/t6-,9+/m0/s1
InChIKeyHQBNNRPIBFPRIB-IMTBSYHQSA-N
MW169.22 g/mol
LogP1.56
Rot. Bonds2

About 1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone

1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone (PubChem CID 13024426) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone
PubChem CID13024426
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone
SMILESCCC1=N[C@@H](C)[C@](C)(C(C)=O)O1
InChIInChI=1S/C9H15NO2/c1-5-8-10-6(2)9(4,12-8)7(3)11/h6H,5H2,1-4H3/t6-,9+/m0/s1
InChIKeyHQBNNRPIBFPRIB-IMTBSYHQSA-N
XLogP1.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone (CID 13024426) is 1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone is CCC1=N[C@@H](C)[C@](C)(C(C)=O)O1.
What is the InChIKey of 1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone?
The InChIKey is HQBNNRPIBFPRIB-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-8-10-6(2)9(4,12-8)7(3)11/h6H,5H2,1-4H3/t6-,9+/m0/s1.
What are the key properties of 1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone?
1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone has a molecular weight of 169.22 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 13024426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).