1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one

C19H19Cl2NO2 — CID 134847338

IUPAC1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one
SMILESCC1(C)C(Cl)(Cl)C(=O)N(Cc2ccccc2)C1(O)c1ccccc1
InChIInChI=1S/C19H19Cl2NO2/c1-17(2)18(20,21)16(23)22(13-14-9-5-3-6-10-14)19(17,24)15-11-7-4-8-12-15/h3-12,24H,13H2,1-2H3
InChIKeyOTORVRSSULPWCM-UHFFFAOYSA-N
MW364.27 g/mol
LogP4.07
Rot. Bonds3

About 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one

1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one (PubChem CID 134847338) has the molecular formula C19H19Cl2NO2 and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one
PubChem CID134847338
Molecular FormulaC19H19Cl2NO2
Molecular Weight364.27 g/mol
Exact Mass363.08
IUPAC Name1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one
SMILESCC1(C)C(Cl)(Cl)C(=O)N(Cc2ccccc2)C1(O)c1ccccc1
InChIInChI=1S/C19H19Cl2NO2/c1-17(2)18(20,21)16(23)22(13-14-9-5-3-6-10-14)19(17,24)15-11-7-4-8-12-15/h3-12,24H,13H2,1-2H3
InChIKeyOTORVRSSULPWCM-UHFFFAOYSA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one
CID 10041714
(4S,5S)-1,3-diethyl-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one
CID 789461
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid
CID 69023268
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one
CID 134847392
6-benzyl-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one
CID 14140488
1-benzyl-5-hydroxy-5-propylpyrrolidin-2-one
CID 135039839
1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
CID 11971389
(3R)-1-benzyl-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 102187715
3-benzyl-2,2-dimethylimidazolidin-4-one
CID 57433089
3-benzyl-5-(2-benzyl-1-hydroxy-3,3-dimethylbutyl)-2,2-dimethylimidazolidin-4-one
CID 173383227

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one?
The IUPAC name of 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one (CID 134847338) is 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one is CC1(C)C(Cl)(Cl)C(=O)N(Cc2ccccc2)C1(O)c1ccccc1.
What is the InChIKey of 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one?
The InChIKey is OTORVRSSULPWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2/c1-17(2)18(20,21)16(23)22(13-14-9-5-3-6-10-14)19(17,24)15-11-7-4-8-12-15/h3-12,24H,13H2,1-2H3.
What are the key properties of 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one?
1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one has a molecular weight of 364.27 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 134847338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).