diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate

C25H27Br2NO5 — CID 162400624

IUPACdiethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C(=O)N(Cc2ccccc2)C[C@H]1C(Br)(Br)c1ccccc1
InChIInChI=1S/C25H27Br2NO5/c1-3-32-23(30)21(24(31)33-4-2)20-19(25(26,27)18-13-9-6-10-14-18)16-28(22(20)29)15-17-11-7-5-8-12-17/h5-14,19-21H,3-4,15-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyIKWLWORHNLBION-WOJBJXKFSA-N
MW581.30 g/mol
LogP4.65
Rot. Bonds9

About diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate

diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate (PubChem CID 162400624) has the molecular formula C25H27Br2NO5 and a molecular weight of 581.30 g/mol. Its IUPAC name is diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate
PubChem CID162400624
Molecular FormulaC25H27Br2NO5
Molecular Weight581.30 g/mol
Exact Mass579.03
IUPAC Namediethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C(=O)N(Cc2ccccc2)C[C@H]1C(Br)(Br)c1ccccc1
InChIInChI=1S/C25H27Br2NO5/c1-3-32-23(30)21(24(31)33-4-2)20-19(25(26,27)18-13-9-6-10-14-18)16-28(22(20)29)15-17-11-7-5-8-12-17/h5-14,19-21H,3-4,15-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyIKWLWORHNLBION-WOJBJXKFSA-N
XLogP4.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.30
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate (CID 162400624) is diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1C(=O)N(Cc2ccccc2)C[C@H]1C(Br)(Br)c1ccccc1.
What is the InChIKey of diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate?
The InChIKey is IKWLWORHNLBION-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H27Br2NO5/c1-3-32-23(30)21(24(31)33-4-2)20-19(25(26,27)18-13-9-6-10-14-18)16-28(22(20)29)15-17-11-7-5-8-12-17/h5-14,19-21H,3-4,15-16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate?
diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate has a molecular weight of 581.30 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3S,4S)-1-benzyl-4-[dibromo(phenyl)methyl]-2-oxopyrrolidin-3-yl]propanedioate is sourced from PubChem (CID 162400624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).