(6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

C18H19F6NO3 — CID 89340849

IUPAC(6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESC[C@@H](O[C@@H]1C[C@@H]2CC(C)(O)C(=O)N2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F6NO3/c1-9(28-14-6-13-7-16(2,27)15(26)25(13)8-14)10-3-11(17(19,20)21)5-12(4-10)18(22,23)24/h3-5,9,13-14,27H,6-8H2,1-2H3/t9-,13-,14-,16?/m1/s1
InChIKeyVUVHUBUMGXSMAW-GMCHMATOSA-N
MW411.34 g/mol
LogP3.93
Rot. Bonds3

About (6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

(6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 89340849) has the molecular formula C18H19F6NO3 and a molecular weight of 411.34 g/mol. Its IUPAC name is (6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
PubChem CID89340849
Molecular FormulaC18H19F6NO3
Molecular Weight411.34 g/mol
Exact Mass411.13
IUPAC Name(6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESC[C@@H](O[C@@H]1C[C@@H]2CC(C)(O)C(=O)N2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F6NO3/c1-9(28-14-6-13-7-16(2,27)15(26)25(13)8-14)10-3-11(17(19,20)21)5-12(4-10)18(22,23)24/h3-5,9,13-14,27H,6-8H2,1-2H3/t9-,13-,14-,16?/m1/s1
InChIKeyVUVHUBUMGXSMAW-GMCHMATOSA-N
XLogP3.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (CID 89340849) is (6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is C[C@@H](O[C@@H]1C[C@@H]2CC(C)(O)C(=O)N2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is VUVHUBUMGXSMAW-GMCHMATOSA-N. The full InChI is InChI=1S/C18H19F6NO3/c1-9(28-14-6-13-7-16(2,27)15(26)25(13)8-14)10-3-11(17(19,20)21)5-12(4-10)18(22,23)24/h3-5,9,13-14,27H,6-8H2,1-2H3/t9-,13-,14-,16?/m1/s1.
What are the key properties of (6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
(6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 411.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 89340849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).