(3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one

C21H21NO2 — CID 10734395

IUPAC(3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one
SMILESCN1C[C@H](O)C2C(=O)C(c3ccccc3)=C(c3ccccc3)[C@@]21C
InChIInChI=1S/C21H21NO2/c1-21-18(15-11-7-4-8-12-15)17(14-9-5-3-6-10-14)20(24)19(21)16(23)13-22(21)2/h3-12,16,19,23H,13H2,1-2H3/t16-,19?,21-/m0/s1
InChIKeyBXAWGCOFDVTKPV-NUOXSBERSA-N
MW319.40 g/mol
LogP2.86
Rot. Bonds2

About (3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one

(3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one (PubChem CID 10734395) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one.

Molecular Properties

Compound Name(3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one
PubChem CID10734395
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one
SMILESCN1C[C@H](O)C2C(=O)C(c3ccccc3)=C(c3ccccc3)[C@@]21C
InChIInChI=1S/C21H21NO2/c1-21-18(15-11-7-4-8-12-15)17(14-9-5-3-6-10-14)20(24)19(21)16(23)13-22(21)2/h3-12,16,19,23H,13H2,1-2H3/t16-,19?,21-/m0/s1
InChIKeyBXAWGCOFDVTKPV-NUOXSBERSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one?
The IUPAC name of (3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one (CID 10734395) is (3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one.
What is the SMILES notation for (3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one?
The canonical SMILES for (3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one is CN1C[C@H](O)C2C(=O)C(c3ccccc3)=C(c3ccccc3)[C@@]21C.
What is the InChIKey of (3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one?
The InChIKey is BXAWGCOFDVTKPV-NUOXSBERSA-N. The full InChI is InChI=1S/C21H21NO2/c1-21-18(15-11-7-4-8-12-15)17(14-9-5-3-6-10-14)20(24)19(21)16(23)13-22(21)2/h3-12,16,19,23H,13H2,1-2H3/t16-,19?,21-/m0/s1.
What are the key properties of (3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one?
(3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one has a molecular weight of 319.40 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aR)-3-hydroxy-1,6a-dimethyl-5,6-diphenyl-3,3a-dihydro-2H-cyclopenta[b]pyrrol-4-one is sourced from PubChem (CID 10734395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).