1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one

C13H15Cl2NO2 — CID 15532115

IUPAC1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one
SMILESCC1(C)C(O)N(Cc2ccccc2)C(=O)C1(Cl)Cl
InChIInChI=1S/C13H15Cl2NO2/c1-12(2)10(17)16(11(18)13(12,14)15)8-9-6-4-3-5-7-9/h3-7,10,17H,8H2,1-2H3
InChIKeyONIODCZDSYLIKE-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.55
Rot. Bonds2

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

1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one (PubChem CID 15532115) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one
PubChem CID15532115
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one
SMILESCC1(C)C(O)N(Cc2ccccc2)C(=O)C1(Cl)Cl
InChIInChI=1S/C13H15Cl2NO2/c1-12(2)10(17)16(11(18)13(12,14)15)8-9-6-4-3-5-7-9/h3-7,10,17H,8H2,1-2H3
InChIKeyONIODCZDSYLIKE-UHFFFAOYSA-N
XLogP2.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.55
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

2-Pyrrolidinone, 5-methoxy-1-(phenylmethyl)-, (+-)-
CID 3077957
1-Benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 178824
1-Benzyl-3,3-dichloro-4-methylpyrrolidin-2-one
CID 85790745
1-Benzyl-5-hydroxypyrrolidin-2-one
CID 11788761
1-Benzyl-5-hydroxy-5-methylpyrrolidin-2-one
CID 19969531
(5S)-1-benzyl-5-hydroxy-4,4,5-trimethylpyrrolidin-2-one
CID 40630699
(S)-1-[(p-fluorophenyl)methyl]-4-(hydroxymethyl)-2-pyrrolidinone
CID 42259422
1-[(4-Fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422558
1-(4-Fluorobenzyl)-5-hydroxy-2-pyrrolidinone
CID 70680900
1-[Fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 139653065
5-hydroxy-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 10262358
(5S)-1-benzyl-5-hydroxypyrrolidin-2-one
CID 11229276

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one?
The IUPAC name of 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one (CID 15532115) is 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one is CC1(C)C(O)N(Cc2ccccc2)C(=O)C1(Cl)Cl.
What is the InChIKey of 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one?
The InChIKey is ONIODCZDSYLIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-12(2)10(17)16(11(18)13(12,14)15)8-9-6-4-3-5-7-9/h3-7,10,17H,8H2,1-2H3.
What are the key properties of 1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one?
1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one has a molecular weight of 288.17 g/mol, XLogP of 2.55, 2 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-dimethylpyrrolidin-2-one is sourced from PubChem (CID 15532115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).