(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one

C17H23Cl2NO — CID 100987573

IUPAC(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one
SMILESCCC[C@]1(Cl)C(=O)N(Cc2ccccc2)C[C@H]1C(C)(C)Cl
InChIInChI=1S/C17H23Cl2NO/c1-4-10-17(19)14(16(2,3)18)12-20(15(17)21)11-13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3/t14-,17+/m0/s1
InChIKeyFKDQYLSDFXWUBQ-WMLDXEAASA-N
MW328.28 g/mol
LogP4.44
Rot. Bonds5

About (3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one

(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one (PubChem CID 100987573) has the molecular formula C17H23Cl2NO and a molecular weight of 328.28 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one
PubChem CID100987573
Molecular FormulaC17H23Cl2NO
Molecular Weight328.28 g/mol
Exact Mass327.12
IUPAC Name(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one
SMILESCCC[C@]1(Cl)C(=O)N(Cc2ccccc2)C[C@H]1C(C)(C)Cl
InChIInChI=1S/C17H23Cl2NO/c1-4-10-17(19)14(16(2,3)18)12-20(15(17)21)11-13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3/t14-,17+/m0/s1
InChIKeyFKDQYLSDFXWUBQ-WMLDXEAASA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.44
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-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one
CID 100987578
1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one
CID 102171011
(3S,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987589
(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987586
3-benzyl-2,2-dipropylimidazolidin-4-one
CID 122605923
(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
ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631
1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione
CID 56955826
1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one
CID 59057333
(3S)-1-benzyl-3-ethyl-3-fluoroazetidin-2-one
CID 101455407

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one (CID 100987573) is (3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one is CCC[C@]1(Cl)C(=O)N(Cc2ccccc2)C[C@H]1C(C)(C)Cl.
What is the InChIKey of (3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one?
The InChIKey is FKDQYLSDFXWUBQ-WMLDXEAASA-N. The full InChI is InChI=1S/C17H23Cl2NO/c1-4-10-17(19)14(16(2,3)18)12-20(15(17)21)11-13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one?
(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one has a molecular weight of 328.28 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one is sourced from PubChem (CID 100987573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).