(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C18H21F2NO2 — CID 146633900

IUPAC(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@]2(C3CCC(F)(F)CC3)OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C18H21F2NO2/c19-17(20)9-6-14(7-10-17)18-11-8-16(22)21(18)15(12-23-18)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2/t15-,18+/m0/s1
InChIKeyOWZGJDQMWICLFD-MAUKXSAKSA-N
MW321.37 g/mol
LogP3.90
Rot. Bonds2

About (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 146633900) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID146633900
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Name(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@]2(C3CCC(F)(F)CC3)OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C18H21F2NO2/c19-17(20)9-6-14(7-10-17)18-11-8-16(22)21(18)15(12-23-18)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2/t15-,18+/m0/s1
InChIKeyOWZGJDQMWICLFD-MAUKXSAKSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 146633900) is (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1CC[C@]2(C3CCC(F)(F)CC3)OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is OWZGJDQMWICLFD-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H21F2NO2/c19-17(20)9-6-14(7-10-17)18-11-8-16(22)21(18)15(12-23-18)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2/t15-,18+/m0/s1.
What are the key properties of (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 321.37 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 146633900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).