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

C22H26FNO — CID 126687005

IUPAC(3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCC(CN1C[C@@H]2CC(O)(c3ccccc3)C[C@@H]2C1)c1cccc(F)c1
InChIInChI=1S/C22H26FNO/c1-16(17-6-5-9-21(23)10-17)13-24-14-18-11-22(25,12-19(18)15-24)20-7-3-2-4-8-20/h2-10,16,18-19,25H,11-15H2,1H3/t16?,18-,19+,22?
InChIKeyKONKJIZGVWGLBU-BHWSWFIUSA-N
MW339.45 g/mol
LogP4.16
Rot. Bonds4

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

(3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 126687005) has the molecular formula C22H26FNO and a molecular weight of 339.45 g/mol. Its IUPAC name is (3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID126687005
Molecular FormulaC22H26FNO
Molecular Weight339.45 g/mol
Exact Mass339.20
IUPAC Name(3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCC(CN1C[C@@H]2CC(O)(c3ccccc3)C[C@@H]2C1)c1cccc(F)c1
InChIInChI=1S/C22H26FNO/c1-16(17-6-5-9-21(23)10-17)13-24-14-18-11-22(25,12-19(18)15-24)20-7-3-2-4-8-20/h2-10,16,18-19,25H,11-15H2,1H3/t16?,18-,19+,22?
InChIKeyKONKJIZGVWGLBU-BHWSWFIUSA-N
XLogP4.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687349
(3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687309
5-phenyl-2-propyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 123782882
1-[(2S)-2-phenylpropyl]piperidine-3,4,5-triol
CID 157039058
(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687234
1-(2-phenylpropyl)azetidin-3-ol
CID 121200321
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
CID 134951772
CID 134951772
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol
CID 166329799
1-[1-(3-fluorophenyl)ethyl]cyclopentan-1-ol
CID 144756929

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 126687005) is (3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is CC(CN1C[C@@H]2CC(O)(c3ccccc3)C[C@@H]2C1)c1cccc(F)c1.
What is the InChIKey of (3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is KONKJIZGVWGLBU-BHWSWFIUSA-N. The full InChI is InChI=1S/C22H26FNO/c1-16(17-6-5-9-21(23)10-17)13-24-14-18-11-22(25,12-19(18)15-24)20-7-3-2-4-8-20/h2-10,16,18-19,25H,11-15H2,1H3/t16?,18-,19+,22?.
What are the key properties of (3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
(3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 339.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 126687005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).