(2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone

C22H24FNO2S — CID 166732864

IUPAC(2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone
SMILESO=C(c1ccc(O)cc1)[C@H](S)N1C[C@@H]2CC(F)(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C22H24FNO2S/c23-22(10-15-4-2-1-3-5-15)11-17-13-24(14-18(17)12-22)21(27)20(26)16-6-8-19(25)9-7-16/h1-9,17-18,21,25,27H,10-14H2/t17-,18+,21-,22?/m0/s1
InChIKeyDRIILALXJYBZSL-LAVFIBBASA-N
MW385.50 g/mol
LogP4.12
Rot. Bonds5

About (2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone

(2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone (PubChem CID 166732864) has the molecular formula C22H24FNO2S and a molecular weight of 385.50 g/mol. Its IUPAC name is (2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name(2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone
PubChem CID166732864
Molecular FormulaC22H24FNO2S
Molecular Weight385.50 g/mol
Exact Mass385.15
IUPAC Name(2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone
SMILESO=C(c1ccc(O)cc1)[C@H](S)N1C[C@@H]2CC(F)(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C22H24FNO2S/c23-22(10-15-4-2-1-3-5-15)11-17-13-24(14-18(17)12-22)21(27)20(26)16-6-8-19(25)9-7-16/h1-9,17-18,21,25,27H,10-14H2/t17-,18+,21-,22?/m0/s1
InChIKeyDRIILALXJYBZSL-LAVFIBBASA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone with MolForge

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Related Compounds

2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 144818927
(3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 138503499
1-(4-hydroxyphenyl)-2-morpholin-4-yl-3-phenylpropan-1-one
CID 24843920
(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687393
(3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 149342515
2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane
CID 144818741
2-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 123595990
4-(4-benzyl-4-hydroxypiperidin-1-yl)-2-chloro-4-fluoro-1-phenylbutan-1-one
CID 21324669
2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid
CID 152581372
(2S)-1-(4-hydroxyphenyl)-2-(2-phenylethylamino)propan-1-one
CID 69303201
2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 141155148
4,4-dibenzyl-3,3-difluorooxetan-2-one
CID 10039731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone?
The IUPAC name of (2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone (CID 166732864) is (2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone.
What is the SMILES notation for (2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone?
The canonical SMILES for (2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone is O=C(c1ccc(O)cc1)[C@H](S)N1C[C@@H]2CC(F)(Cc3ccccc3)C[C@@H]2C1.
What is the InChIKey of (2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone?
The InChIKey is DRIILALXJYBZSL-LAVFIBBASA-N. The full InChI is InChI=1S/C22H24FNO2S/c23-22(10-15-4-2-1-3-5-15)11-17-13-24(14-18(17)12-22)21(27)20(26)16-6-8-19(25)9-7-16/h1-9,17-18,21,25,27H,10-14H2/t17-,18+,21-,22?/m0/s1.
What are the key properties of (2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone?
(2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone has a molecular weight of 385.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone is sourced from PubChem (CID 166732864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).