[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone

C21H23NO2 — CID 138810391

IUPAC[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2C[C@H]3CC(O)C[C@H]3C2)cc1
InChIInChI=1S/C21H23NO2/c1-14-4-2-3-5-20(14)15-6-8-16(9-7-15)21(24)22-12-17-10-19(23)11-18(17)13-22/h2-9,17-19,23H,10-13H2,1H3/t17-,18+,19?
InChIKeyOSVDCHIBZLUFLD-DFNIBXOVSA-N
MW321.42 g/mol
LogP3.50
Rot. Bonds2

About [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone

[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone (PubChem CID 138810391) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone
PubChem CID138810391
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2C[C@H]3CC(O)C[C@H]3C2)cc1
InChIInChI=1S/C21H23NO2/c1-14-4-2-3-5-20(14)15-6-8-16(9-7-15)21(24)22-12-17-10-19(23)11-18(17)13-22/h2-9,17-19,23H,10-13H2,1H3/t17-,18+,19?
InChIKeyOSVDCHIBZLUFLD-DFNIBXOVSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 99987199
[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone
CID 136586611
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone
CID 175642946
(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylphenyl)methanone
CID 121451670
(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one
CID 69040157
(2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid
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[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
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N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-methylphenyl)benzamide
CID 91404239
[4-(2-methylphenyl)phenyl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 78322224
(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 3113347
2-methyl-1-[4-(2-methylphenyl)phenyl]propan-1-one
CID 82044354
[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 86286591

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone?
The IUPAC name of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone (CID 138810391) is [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone?
The canonical SMILES for [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone is Cc1ccccc1-c1ccc(C(=O)N2C[C@H]3CC(O)C[C@H]3C2)cc1.
What is the InChIKey of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone?
The InChIKey is OSVDCHIBZLUFLD-DFNIBXOVSA-N. The full InChI is InChI=1S/C21H23NO2/c1-14-4-2-3-5-20(14)15-6-8-16(9-7-15)21(24)22-12-17-10-19(23)11-18(17)13-22/h2-9,17-19,23H,10-13H2,1H3/t17-,18+,19?.
What are the key properties of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone?
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone has a molecular weight of 321.42 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone is sourced from PubChem (CID 138810391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).