(1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one

C22H23F2NO4 — CID 71505798

IUPAC(1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one
SMILESC[C@@H]1CN2C(=O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@]2(O)C1(F)F
InChIInChI=1S/C22H23F2NO4/c1-15-12-25-20(26)18(28-13-16-8-4-2-5-9-16)19(22(25,27)21(15,23)24)29-14-17-10-6-3-7-11-17/h2-11,15,18-19,27H,12-14H2,1H3/t15-,18-,19-,22-/m1/s1
InChIKeyJXSZHXOADQQYKQ-CIVUBGFFSA-N
MW403.43 g/mol
LogP2.97
Rot. Bonds6

About (1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one

(1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one (PubChem CID 71505798) has the molecular formula C22H23F2NO4 and a molecular weight of 403.43 g/mol. Its IUPAC name is (1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one
PubChem CID71505798
Molecular FormulaC22H23F2NO4
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name(1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one
SMILESC[C@@H]1CN2C(=O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@]2(O)C1(F)F
InChIInChI=1S/C22H23F2NO4/c1-15-12-25-20(26)18(28-13-16-8-4-2-5-9-16)19(22(25,27)21(15,23)24)29-14-17-10-6-3-7-11-17/h2-11,15,18-19,27H,12-14H2,1H3/t15-,18-,19-,22-/m1/s1
InChIKeyJXSZHXOADQQYKQ-CIVUBGFFSA-N
XLogP2.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-1-hydroxytetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881729
(6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-1-hydroxy-1-methyltetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881779
(1S,2R,6R,8R)-7,7-difluoro-6-methyl-1,2-bis(phenylmethoxy)-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
CID 71505448
(1R,2R,7R,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one
CID 71505941
(1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one
CID 71505942
(1R,2R,6S,8S)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one
CID 71505944
(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one
CID 139095353
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24750572
(6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methylhexahydro-3H-pyrrolizin-3-one
CID 24750573
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(hydroxymethyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 87673741
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid
CID 87676451
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid
CID 87676452

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one?
The IUPAC name of (1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one (CID 71505798) is (1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one.
What is the SMILES notation for (1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one?
The canonical SMILES for (1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one is C[C@@H]1CN2C(=O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@]2(O)C1(F)F.
What is the InChIKey of (1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one?
The InChIKey is JXSZHXOADQQYKQ-CIVUBGFFSA-N. The full InChI is InChI=1S/C22H23F2NO4/c1-15-12-25-20(26)18(28-13-16-8-4-2-5-9-16)19(22(25,27)21(15,23)24)29-14-17-10-6-3-7-11-17/h2-11,15,18-19,27H,12-14H2,1H3/t15-,18-,19-,22-/m1/s1.
What are the key properties of (1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one?
(1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one has a molecular weight of 403.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 71505798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).