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

C26H34FNO — CID 126687349

IUPAC(3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCC(CN1C[C@@H]2CC(O)(c3ccc(C(C)(C)C)cc3)C[C@@H]2C1)c1cccc(F)c1
InChIInChI=1S/C26H34FNO/c1-18(19-6-5-7-24(27)12-19)15-28-16-20-13-26(29,14-21(20)17-28)23-10-8-22(9-11-23)25(2,3)4/h5-12,18,20-21,29H,13-17H2,1-4H3/t18?,20-,21+,26?
InChIKeyFGOBEYMBIGCKCO-FOTKDGIVSA-N
MW395.56 g/mol
LogP5.46
Rot. Bonds4

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

(3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 126687349) has the molecular formula C26H34FNO and a molecular weight of 395.56 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID126687349
Molecular FormulaC26H34FNO
Molecular Weight395.56 g/mol
Exact Mass395.26
IUPAC Name(3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCC(CN1C[C@@H]2CC(O)(c3ccc(C(C)(C)C)cc3)C[C@@H]2C1)c1cccc(F)c1
InChIInChI=1S/C26H34FNO/c1-18(19-6-5-7-24(27)12-19)15-28-16-20-13-26(29,14-21(20)17-28)23-10-8-22(9-11-23)25(2,3)4/h5-12,18,20-21,29H,13-17H2,1-4H3/t18?,20-,21+,26?
InChIKeyFGOBEYMBIGCKCO-FOTKDGIVSA-N
XLogP5.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687005
(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687234
5-phenyl-2-propyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 123782882
1-[(2R)-2-phenylpropyl]piperidine-3,4,5-triol
CID 157039301
1-[(2S)-2-phenylpropyl]piperidine-3,4,5-triol
CID 157039058
2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol
CID 166329799
1-(2-phenylpropyl)azetidin-3-ol
CID 121200321
3-(4-tert-butylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 62630321
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
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
CID 168850046
(1R)-1-(3-fluorophenyl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanol
CID 95751068

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 126687349) is (3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is CC(CN1C[C@@H]2CC(O)(c3ccc(C(C)(C)C)cc3)C[C@@H]2C1)c1cccc(F)c1.
What is the InChIKey of (3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is FGOBEYMBIGCKCO-FOTKDGIVSA-N. The full InChI is InChI=1S/C26H34FNO/c1-18(19-6-5-7-24(27)12-19)15-28-16-20-13-26(29,14-21(20)17-28)23-10-8-22(9-11-23)25(2,3)4/h5-12,18,20-21,29H,13-17H2,1-4H3/t18?,20-,21+,26?.
What are the key properties of (3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 395.56 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 126687349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).