2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate

C16H16F3NO4 — CID 54500593

IUPAC2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate
SMILESC=CC(C)(C)OC(=O)C1OCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H16F3NO4/c1-4-15(2,3)24-14(22)12-13(21)20(9-23-12)11-7-5-6-10(8-11)16(17,18)19/h4-8,12H,1,9H2,2-3H3
InChIKeyYCDAZGLJUCHPPM-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.90
Rot. Bonds4

About 2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate

2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate (PubChem CID 54500593) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate
PubChem CID54500593
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate
SMILESC=CC(C)(C)OC(=O)C1OCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H16F3NO4/c1-4-15(2,3)24-14(22)12-13(21)20(9-23-12)11-7-5-6-10(8-11)16(17,18)19/h4-8,12H,1,9H2,2-3H3
InChIKeyYCDAZGLJUCHPPM-UHFFFAOYSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate?
The IUPAC name of 2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate (CID 54500593) is 2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for 2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate is C=CC(C)(C)OC(=O)C1OCN(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate?
The InChIKey is YCDAZGLJUCHPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-4-15(2,3)24-14(22)12-13(21)20(9-23-12)11-7-5-6-10(8-11)16(17,18)19/h4-8,12H,1,9H2,2-3H3.
What are the key properties of 2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate?
2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate has a molecular weight of 343.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 54500593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).