4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one

C20H22ClNO — CID 12953546

IUPAC4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(CCl)C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C20H22ClNO/c1-15(2)22-14-18(13-21)20(19(22)23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyHJVHZBRVMIZBPH-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.08
Rot. Bonds4

About 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one

4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one (PubChem CID 12953546) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
PubChem CID12953546
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(CCl)C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C20H22ClNO/c1-15(2)22-14-18(13-21)20(19(22)23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyHJVHZBRVMIZBPH-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.08
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

(4R)-4-(2-hydroxyethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
CID 95560288
ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631
3,3,4-triphenyl-1-propan-2-yl-4-sulfanylazetidin-2-one
CID 10833174
(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987586
(3S,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987589
2-[4-oxo-5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptan-7-yl]acetic acid
CID 143324738
1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone
CID 123474982
4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one
CID 20544162
(4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one
CID 135194583
(4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one;oxalic acid
CID 71570081
(1S,5S)-3-phenyl-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 98053826
[(1R,2R)-1-methyl-2-(3-methylbutyl)cyclopropyl]benzene
CID 166439838

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one (CID 12953546) is 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC(CCl)C(c2ccccc2)(c2ccccc2)C1=O.
What is the InChIKey of 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is HJVHZBRVMIZBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-15(2)22-14-18(13-21)20(19(22)23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 327.86 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 12953546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).