2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

C22H25NO3 — CID 144818927

IUPAC2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(CN1CC2CC(O)(Cc3ccccc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C22H25NO3/c24-20-8-6-17(7-9-20)21(25)15-23-13-18-11-22(26,12-19(18)14-23)10-16-4-2-1-3-5-16/h1-9,18-19,24,26H,10-15H2/t18-,19?,22?/m0/s1
InChIKeyXCEHEPNIWGDJSA-PGFLUOATSA-N
MW351.45 g/mol
LogP2.89
Rot. Bonds5

About 2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 144818927) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID144818927
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(CN1CC2CC(O)(Cc3ccccc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C22H25NO3/c24-20-8-6-17(7-9-20)21(25)15-23-13-18-11-22(26,12-19(18)14-23)10-16-4-2-1-3-5-16/h1-9,18-19,24,26H,10-15H2/t18-,19?,22?/m0/s1
InChIKeyXCEHEPNIWGDJSA-PGFLUOATSA-N
XLogP2.89
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone with MolForge

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Related Compounds

2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone
CID 123728742
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 123529120
2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 123414662
(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 135368888
5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-1,3-dihydroindol-2-one
CID 123962205
(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687393
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone
CID 123632271
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
tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate
CID 123318563
8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 135368855
(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
2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 144818909

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (CID 144818927) is 2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is O=C(CN1CC2CC(O)(Cc3ccccc3)C[C@H]2C1)c1ccc(O)cc1.
What is the InChIKey of 2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is XCEHEPNIWGDJSA-PGFLUOATSA-N. The full InChI is InChI=1S/C22H25NO3/c24-20-8-6-17(7-9-20)21(25)15-23-13-18-11-22(26,12-19(18)14-23)10-16-4-2-1-3-5-16/h1-9,18-19,24,26H,10-15H2/t18-,19?,22?/m0/s1.
What are the key properties of 2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 351.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 144818927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).