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

C6H9NO3 — CID 167525562

IUPACmethyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILES[2H]C([2H])([2H])C1=NC(C(=O)OC)CO1
InChIInChI=1S/C6H9NO3/c1-4-7-5(3-10-4)6(8)9-2/h5H,3H2,1-2H3/i1D3
InChIKeySNYAIJXJIRNCGO-FIBGUPNXSA-N
MW146.16 g/mol
LogP-0.02
Rot. Bonds2

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

methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 167525562) has the molecular formula C6H9NO3 and a molecular weight of 146.16 g/mol. Its IUPAC name is methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID167525562
Molecular FormulaC6H9NO3
Molecular Weight146.16 g/mol
Exact Mass146.08
IUPAC Namemethyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILES[2H]C([2H])([2H])C1=NC(C(=O)OC)CO1
InChIInChI=1S/C6H9NO3/c1-4-7-5(3-10-4)6(8)9-2/h5H,3H2,1-2H3/i1D3
InChIKeySNYAIJXJIRNCGO-FIBGUPNXSA-N
XLogP-0.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.16
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 167525562) is methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is [2H]C([2H])([2H])C1=NC(C(=O)OC)CO1.
What is the InChIKey of methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is SNYAIJXJIRNCGO-FIBGUPNXSA-N. The full InChI is InChI=1S/C6H9NO3/c1-4-7-5(3-10-4)6(8)9-2/h5H,3H2,1-2H3/i1D3.
What are the key properties of methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 146.16 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 167525562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).