(1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate

C16H16F3NO5 — CID 101394808

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=N[C@](C)(C(=O)OC(C)(C)C(F)(F)F)C(=O)O2)cc1
InChIInChI=1S/C16H16F3NO5/c1-14(2,16(17,18)19)25-13(22)15(3)12(21)24-11(20-15)9-5-7-10(23-4)8-6-9/h5-8H,1-4H3/t15-/m0/s1
InChIKeyOFUXTFPADADOFM-HNNXBMFYSA-N
MW359.30 g/mol
LogP2.64
Rot. Bonds4

About (1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate

(1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate (PubChem CID 101394808) has the molecular formula C16H16F3NO5 and a molecular weight of 359.30 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
PubChem CID101394808
Molecular FormulaC16H16F3NO5
Molecular Weight359.30 g/mol
Exact Mass359.10
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=N[C@](C)(C(=O)OC(C)(C)C(F)(F)F)C(=O)O2)cc1
InChIInChI=1S/C16H16F3NO5/c1-14(2,16(17,18)19)25-13(22)15(3)12(21)24-11(20-15)9-5-7-10(23-4)8-6-9/h5-8H,1-4H3/t15-/m0/s1
InChIKeyOFUXTFPADADOFM-HNNXBMFYSA-N
XLogP2.64
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate (CID 101394808) is (1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate is COc1ccc(C2=N[C@](C)(C(=O)OC(C)(C)C(F)(F)F)C(=O)O2)cc1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate?
The InChIKey is OFUXTFPADADOFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16F3NO5/c1-14(2,16(17,18)19)25-13(22)15(3)12(21)24-11(20-15)9-5-7-10(23-4)8-6-9/h5-8H,1-4H3/t15-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate?
(1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate has a molecular weight of 359.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 101394808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).