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

C8H13NO2 — CID 93498499

IUPAC1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone
SMILESCC(=O)[C@@]1(C)OC(C)=N[C@H]1C
InChIInChI=1S/C8H13NO2/c1-5-8(4,6(2)10)11-7(3)9-5/h5H,1-4H3/t5-,8-/m0/s1
InChIKeySTCIBXVFMNCPCB-XNCJUZBTSA-N
MW155.20 g/mol
LogP1.17
Rot. Bonds1

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

1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone (PubChem CID 93498499) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone
PubChem CID93498499
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone
SMILESCC(=O)[C@@]1(C)OC(C)=N[C@H]1C
InChIInChI=1S/C8H13NO2/c1-5-8(4,6(2)10)11-7(3)9-5/h5H,1-4H3/t5-,8-/m0/s1
InChIKeySTCIBXVFMNCPCB-XNCJUZBTSA-N
XLogP1.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone (CID 93498499) is 1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone is CC(=O)[C@@]1(C)OC(C)=N[C@H]1C.
What is the InChIKey of 1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone?
The InChIKey is STCIBXVFMNCPCB-XNCJUZBTSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-8(4,6(2)10)11-7(3)9-5/h5H,1-4H3/t5-,8-/m0/s1.
What are the key properties of 1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone?
1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone has a molecular weight of 155.20 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 93498499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).