1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone

C11H15NO4 — CID 86339553

IUPAC1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
SMILESCC(=O)c1cc(CO[C@H]2CCCCO2)on1
InChIInChI=1S/C11H15NO4/c1-8(13)10-6-9(16-12-10)7-15-11-4-2-3-5-14-11/h6,11H,2-5,7H2,1H3/t11-/m0/s1
InChIKeyTWIBRARCEKPWRR-NSHDSACASA-N
MW225.24 g/mol
LogP1.92
Rot. Bonds4

About 1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone

1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone (PubChem CID 86339553) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
PubChem CID86339553
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
SMILESCC(=O)c1cc(CO[C@H]2CCCCO2)on1
InChIInChI=1S/C11H15NO4/c1-8(13)10-6-9(16-12-10)7-15-11-4-2-3-5-14-11/h6,11H,2-5,7H2,1H3/t11-/m0/s1
InChIKeyTWIBRARCEKPWRR-NSHDSACASA-N
XLogP1.92
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclopropylmethyl)-5-(oxan-2-yloxymethyl)-1,2-oxazole
CID 164718904
3-(oxan-2-yloxymethyl)-5-pentyl-1,2-oxazole
CID 66952939
3-[cyclopentyl(methyl)amino]-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58297266
2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide
CID 71244440
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one
CID 58042675
1-[5-(piperidin-4-ylmethyl)-1,2-oxazol-3-yl]ethanone
CID 115093984
3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid
CID 18548803
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone
CID 115093977
3-bromo-5-(oxan-2-yloxymethyl)-1,2,4-oxadiazole
CID 126752253
3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one
CID 58916952

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone?
The IUPAC name of 1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone (CID 86339553) is 1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone is CC(=O)c1cc(CO[C@H]2CCCCO2)on1.
What is the InChIKey of 1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone?
The InChIKey is TWIBRARCEKPWRR-NSHDSACASA-N. The full InChI is InChI=1S/C11H15NO4/c1-8(13)10-6-9(16-12-10)7-15-11-4-2-3-5-14-11/h6,11H,2-5,7H2,1H3/t11-/m0/s1.
What are the key properties of 1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone?
1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone has a molecular weight of 225.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone is sourced from PubChem (CID 86339553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).