(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

C23H28FNO2 — CID 126687234

IUPAC(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCC(CN1C[C@@H]2CC(O)(Cc3ccc(F)cc3)C[C@@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C23H28FNO2/c1-16(18-4-8-22(26)9-5-18)13-25-14-19-11-23(27,12-20(19)15-25)10-17-2-6-21(24)7-3-17/h2-9,16,19-20,26-27H,10-15H2,1H3/t16?,19-,20+,23?
InChIKeySBGGAQIECGWNSB-AUAZEBQOSA-N
MW369.48 g/mol
LogP3.95
Rot. Bonds5

About (3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 126687234) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is (3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID126687234
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCC(CN1C[C@@H]2CC(O)(Cc3ccc(F)cc3)C[C@@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C23H28FNO2/c1-16(18-4-8-22(26)9-5-18)13-25-14-19-11-23(27,12-20(19)15-25)10-17-2-6-21(24)7-3-17/h2-9,16,19-20,26-27H,10-15H2,1H3/t16?,19-,20+,23?
InChIKeySBGGAQIECGWNSB-AUAZEBQOSA-N
XLogP3.95
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol with MolForge

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Related Compounds

4-[2-(4-fluorophenyl)propyl]phenol
CID 70071344
4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol
CID 126687196
6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 167300852
6-[1-[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 126686944
(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
(3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687005
4-[1-[(3aR,5R,6aS)-5-(4-fluorophenyl)sulfanyl-3a-iodo-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
CID 163528490
(3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687309
7-[(4-fluorophenyl)methyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171959295
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-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687349
N-[6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3-pyridinyl]methanesulfonamide;acetylene
CID 144818757

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 126687234) is (3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is CC(CN1C[C@@H]2CC(O)(Cc3ccc(F)cc3)C[C@@H]2C1)c1ccc(O)cc1.
What is the InChIKey of (3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is SBGGAQIECGWNSB-AUAZEBQOSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-16(18-4-8-22(26)9-5-18)13-25-14-19-11-23(27,12-20(19)15-25)10-17-2-6-21(24)7-3-17/h2-9,16,19-20,26-27H,10-15H2,1H3/t16?,19-,20+,23?.
What are the key properties of (3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 369.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 126687234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).