(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol

C18H23F2NO2 — CID 166775870

IUPAC(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol
SMILESOC1CC[C@]2(C3CCC(F)(F)CC3)OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C18H23F2NO2/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/h1-5,14-16,22H,6-12H2/t15-,16?,18+/m0/s1
InChIKeyNIVIILAMOAMYRO-NANQTSIFSA-N
MW323.38 g/mol
LogP3.69
Rot. Bonds2

About (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol

(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol (PubChem CID 166775870) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol.

Molecular Properties

Compound Name(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol
PubChem CID166775870
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Name(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol
SMILESOC1CC[C@]2(C3CCC(F)(F)CC3)OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C18H23F2NO2/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/h1-5,14-16,22H,6-12H2/t15-,16?,18+/m0/s1
InChIKeyNIVIILAMOAMYRO-NANQTSIFSA-N
XLogP3.69
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol?
The IUPAC name of (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol (CID 166775870) is (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol.
What is the SMILES notation for (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol?
The canonical SMILES for (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol is OC1CC[C@]2(C3CCC(F)(F)CC3)OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol?
The InChIKey is NIVIILAMOAMYRO-NANQTSIFSA-N. The full InChI is InChI=1S/C18H23F2NO2/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/h1-5,14-16,22H,6-12H2/t15-,16?,18+/m0/s1.
What are the key properties of (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol?
(3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol has a molecular weight of 323.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-(4,4-difluorocyclohexyl)-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol is sourced from PubChem (CID 166775870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).