(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C17H17F6NO2 — CID 89340750

IUPAC(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@@H]1C[C@@H]2CCC(=O)N2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H17F6NO2/c1-9(26-14-7-13-2-3-15(25)24(13)8-14)10-4-11(16(18,19)20)6-12(5-10)17(21,22)23/h4-6,9,13-14H,2-3,7-8H2,1H3/t9-,13+,14-/m1/s1
InChIKeyNIFQMDVCTYFFAV-BIGNPOOSSA-N
MW381.32 g/mol
LogP4.57
Rot. Bonds3

About (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 89340750) has the molecular formula C17H17F6NO2 and a molecular weight of 381.32 g/mol. Its IUPAC name is (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID89340750
Molecular FormulaC17H17F6NO2
Molecular Weight381.32 g/mol
Exact Mass381.12
IUPAC Name(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@@H]1C[C@@H]2CCC(=O)N2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H17F6NO2/c1-9(26-14-7-13-2-3-15(25)24(13)8-14)10-4-11(16(18,19)20)6-12(5-10)17(21,22)23/h4-6,9,13-14H,2-3,7-8H2,1H3/t9-,13+,14-/m1/s1
InChIKeyNIFQMDVCTYFFAV-BIGNPOOSSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 89340750) is (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@@H](O[C@@H]1C[C@@H]2CCC(=O)N2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is NIFQMDVCTYFFAV-BIGNPOOSSA-N. The full InChI is InChI=1S/C17H17F6NO2/c1-9(26-14-7-13-2-3-15(25)24(13)8-14)10-4-11(16(18,19)20)6-12(5-10)17(21,22)23/h4-6,9,13-14H,2-3,7-8H2,1H3/t9-,13+,14-/m1/s1.
What are the key properties of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 381.32 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 89340750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).