(3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C14H14F3NO2 — CID 72942216

IUPAC(3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CCC2(C(F)(F)F)OC[C@@H](Cc3ccccc3)N12
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)13-7-6-12(19)18(13)11(9-20-13)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-,13?/m1/s1
InChIKeyLCOOIHVSTIUKEL-JTDNENJMSA-N
MW285.26 g/mol
LogP2.51
Rot. Bonds2

About (3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 72942216) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is (3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID72942216
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name(3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CCC2(C(F)(F)F)OC[C@@H](Cc3ccccc3)N12
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)13-7-6-12(19)18(13)11(9-20-13)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-,13?/m1/s1
InChIKeyLCOOIHVSTIUKEL-JTDNENJMSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 72942216) is (3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1CCC2(C(F)(F)F)OC[C@@H](Cc3ccccc3)N12.
What is the InChIKey of (3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is LCOOIHVSTIUKEL-JTDNENJMSA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)13-7-6-12(19)18(13)11(9-20-13)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-,13?/m1/s1.
What are the key properties of (3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 285.26 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-7a-(trifluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 72942216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).