(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one

C13H14Cl3NO — CID 100987586

IUPAC(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
SMILESC[C@]1(Cl)C(=O)N(Cc2ccccc2)C[C@H]1C(Cl)Cl
InChIInChI=1S/C13H14Cl3NO/c1-13(16)10(11(14)15)8-17(12(13)18)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,13+/m0/s1
InChIKeyUYQWEHJQKDMBRA-GXFFZTMASA-N
MW306.62 g/mol
LogP3.45
Rot. Bonds3

About (3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one

(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one (PubChem CID 100987586) has the molecular formula C13H14Cl3NO and a molecular weight of 306.62 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
PubChem CID100987586
Molecular FormulaC13H14Cl3NO
Molecular Weight306.62 g/mol
Exact Mass305.01
IUPAC Name(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
SMILESC[C@]1(Cl)C(=O)N(Cc2ccccc2)C[C@H]1C(Cl)Cl
InChIInChI=1S/C13H14Cl3NO/c1-13(16)10(11(14)15)8-17(12(13)18)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,13+/m0/s1
InChIKeyUYQWEHJQKDMBRA-GXFFZTMASA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.62
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987589
(7R)-5-benzyl-7-hydroxy-5-azaspiro[2.4]heptan-4-one
CID 10751244
1-benzyl-3,3-difluoro-4-hydroxypyrrolidin-2-one
CID 131329119
1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one
CID 59057333
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one
CID 100987573
(3S)-1-benzyl-3-(difluoromethyl)-3-methylpiperazin-2-one
CID 166542989
ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631
(6R)-4-benzyl-2-hydroxy-6-phenylmorpholin-3-one
CID 101359131
(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one
CID 102330721
3-benzyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
CID 100947193

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one?
The IUPAC name of (3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one (CID 100987586) is (3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one is C[C@]1(Cl)C(=O)N(Cc2ccccc2)C[C@H]1C(Cl)Cl.
What is the InChIKey of (3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one?
The InChIKey is UYQWEHJQKDMBRA-GXFFZTMASA-N. The full InChI is InChI=1S/C13H14Cl3NO/c1-13(16)10(11(14)15)8-17(12(13)18)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,13+/m0/s1.
What are the key properties of (3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one?
(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one has a molecular weight of 306.62 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 100987586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).