2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate

C11H17NO5S — CID 87678052

IUPAC2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCOC/C=C/c1nc(CCOS(C)(=O)=O)c(C)o1
InChIInChI=1S/C11H17NO5S/c1-9-10(6-8-16-18(3,13)14)12-11(17-9)5-4-7-15-2/h4-5H,6-8H2,1-3H3/b5-4+
InChIKeyPGMSIOBCCKSODE-SNAWJCMRSA-N
MW275.33 g/mol
LogP1.16
Rot. Bonds7

About 2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate

2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate (PubChem CID 87678052) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
PubChem CID87678052
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCOC/C=C/c1nc(CCOS(C)(=O)=O)c(C)o1
InChIInChI=1S/C11H17NO5S/c1-9-10(6-8-16-18(3,13)14)12-11(17-9)5-4-7-15-2/h4-5H,6-8H2,1-3H3/b5-4+
InChIKeyPGMSIOBCCKSODE-SNAWJCMRSA-N
XLogP1.16
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate (CID 87678052) is 2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate is COC/C=C/c1nc(CCOS(C)(=O)=O)c(C)o1.
What is the InChIKey of 2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The InChIKey is PGMSIOBCCKSODE-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-9-10(6-8-16-18(3,13)14)12-11(17-9)5-4-7-15-2/h4-5H,6-8H2,1-3H3/b5-4+.
What are the key properties of 2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate has a molecular weight of 275.33 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 87678052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).