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

C14H15F2NO2 — CID 72942219

IUPAC(3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CCC2(C(F)F)OC[C@@H](Cc3ccccc3)N12
InChIInChI=1S/C14H15F2NO2/c15-13(16)14-7-6-12(18)17(14)11(9-19-14)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2/t11-,14?/m1/s1
InChIKeyRUELSUNAWHFPKK-YNODCEANSA-N
MW267.27 g/mol
LogP2.21
Rot. Bonds3

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

(3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 72942219) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is (3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID72942219
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Name(3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CCC2(C(F)F)OC[C@@H](Cc3ccccc3)N12
InChIInChI=1S/C14H15F2NO2/c15-13(16)14-7-6-12(18)17(14)11(9-19-14)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2/t11-,14?/m1/s1
InChIKeyRUELSUNAWHFPKK-YNODCEANSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.21
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-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 72942219) is (3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1CCC2(C(F)F)OC[C@@H](Cc3ccccc3)N12.
What is the InChIKey of (3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is RUELSUNAWHFPKK-YNODCEANSA-N. The full InChI is InChI=1S/C14H15F2NO2/c15-13(16)14-7-6-12(18)17(14)11(9-19-14)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2/t11-,14?/m1/s1.
What are the key properties of (3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 267.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-7a-(difluoromethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 72942219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).