[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H22ClNO4 — CID 9004049

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)c(C)c1
InChIInChI=1S/C22H22ClNO4/c1-13-4-9-19(14(2)10-13)24-12-17(11-20(24)25)22(27)28-15(3)21(26)16-5-7-18(23)8-6-16/h4-10,15,17H,11-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyVCKRAEVJKYLWEP-RDJZCZTQSA-N
MW399.87 g/mol
LogP4.12
Rot. Bonds5

About [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9004049) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9004049
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)c(C)c1
InChIInChI=1S/C22H22ClNO4/c1-13-4-9-19(14(2)10-13)24-12-17(11-20(24)25)22(27)28-15(3)21(26)16-5-7-18(23)8-6-16/h4-10,15,17H,11-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyVCKRAEVJKYLWEP-RDJZCZTQSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004241
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004151
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004026
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004163
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004099
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 11837827
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 1218770
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830281
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498094
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498095
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 11837780

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9004049) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)c(C)c1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VCKRAEVJKYLWEP-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-13-4-9-19(14(2)10-13)24-12-17(11-20(24)25)22(27)28-15(3)21(26)16-5-7-18(23)8-6-16/h4-10,15,17H,11-12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 399.87 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9004049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).