(2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid

C15H16BrNO4 — CID 102401097

IUPAC(2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C15H16BrNO4/c1-8(2)13(15(20)21)11-7-12(18)17(14(11)19)10-5-3-9(16)4-6-10/h3-6,8,11,13H,7H2,1-2H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyVJQIAITXJJOBLM-YPMHNXCESA-N
MW354.20 g/mol
LogP2.69
Rot. Bonds4

About (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid

(2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid (PubChem CID 102401097) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid
PubChem CID102401097
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name(2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C15H16BrNO4/c1-8(2)13(15(20)21)11-7-12(18)17(14(11)19)10-5-3-9(16)4-6-10/h3-6,8,11,13H,7H2,1-2H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyVJQIAITXJJOBLM-YPMHNXCESA-N
XLogP2.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid (CID 102401097) is (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid?
The InChIKey is VJQIAITXJJOBLM-YPMHNXCESA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-8(2)13(15(20)21)11-7-12(18)17(14(11)19)10-5-3-9(16)4-6-10/h3-6,8,11,13H,7H2,1-2H3,(H,20,21)/t11-,13+/m1/s1.
What are the key properties of (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid?
(2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 102401097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).