(3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one

C21H23Cl3N2O — CID 143512350

IUPAC(3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one
SMILESC[C@@H]1CNC(=O)[C@]1(N)CC[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl3N2O/c1-13-12-26-20(27)21(13,25)9-8-15(10-14-2-4-16(22)5-3-14)18-7-6-17(23)11-19(18)24/h2-7,11,13,15H,8-10,12,25H2,1H3,(H,26,27)/t13-,15-,21+/m1/s1
InChIKeySYANKRQDKHIBQJ-VWLHBSKXSA-N
MW425.79 g/mol
LogP5.22
Rot. Bonds6

About (3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one

(3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one (PubChem CID 143512350) has the molecular formula C21H23Cl3N2O and a molecular weight of 425.79 g/mol. Its IUPAC name is (3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one
PubChem CID143512350
Molecular FormulaC21H23Cl3N2O
Molecular Weight425.79 g/mol
Exact Mass424.09
IUPAC Name(3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one
SMILESC[C@@H]1CNC(=O)[C@]1(N)CC[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl3N2O/c1-13-12-26-20(27)21(13,25)9-8-15(10-14-2-4-16(22)5-3-14)18-7-6-17(23)11-19(18)24/h2-7,11,13,15H,8-10,12,25H2,1H3,(H,26,27)/t13-,15-,21+/m1/s1
InChIKeySYANKRQDKHIBQJ-VWLHBSKXSA-N
XLogP5.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one (CID 143512350) is (3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one is C[C@@H]1CNC(=O)[C@]1(N)CC[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one?
The InChIKey is SYANKRQDKHIBQJ-VWLHBSKXSA-N. The full InChI is InChI=1S/C21H23Cl3N2O/c1-13-12-26-20(27)21(13,25)9-8-15(10-14-2-4-16(22)5-3-14)18-7-6-17(23)11-19(18)24/h2-7,11,13,15H,8-10,12,25H2,1H3,(H,26,27)/t13-,15-,21+/m1/s1.
What are the key properties of (3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one?
(3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one has a molecular weight of 425.79 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 143512350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).