methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C6H8FNO3 — CID 129175199

IUPACmethyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(CF)=N1
InChIInChI=1S/C6H8FNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h4H,2-3H2,1H3
InChIKeyXURMVVLNZKVEOR-UHFFFAOYSA-N
MW161.13 g/mol
LogP-0.07
Rot. Bonds2

About methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 129175199) has the molecular formula C6H8FNO3 and a molecular weight of 161.13 g/mol. Its IUPAC name is methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID129175199
Molecular FormulaC6H8FNO3
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Namemethyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(CF)=N1
InChIInChI=1S/C6H8FNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h4H,2-3H2,1H3
InChIKeyXURMVVLNZKVEOR-UHFFFAOYSA-N
XLogP-0.07
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 129175199) is methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(CF)=N1.
What is the InChIKey of methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is XURMVVLNZKVEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h4H,2-3H2,1H3.
What are the key properties of methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 161.13 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 129175199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).