methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate

C13H12BrNO4 — CID 1491703

IUPACmethyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@@H](c2ccc(Br)cc2)NC1=O
InChIInChI=1S/C13H12BrNO4/c1-19-13(18)11-10(16)6-9(15-12(11)17)7-2-4-8(14)5-3-7/h2-5,9,11H,6H2,1H3,(H,15,17)/t9-,11-/m0/s1
InChIKeyBAWHBUXVKJEXAW-ONGXEEELSA-N
MW326.15 g/mol
LogP1.37
Rot. Bonds2

About methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate

methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate (PubChem CID 1491703) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate
PubChem CID1491703
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Namemethyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@@H](c2ccc(Br)cc2)NC1=O
InChIInChI=1S/C13H12BrNO4/c1-19-13(18)11-10(16)6-9(15-12(11)17)7-2-4-8(14)5-3-7/h2-5,9,11H,6H2,1H3,(H,15,17)/t9-,11-/m0/s1
InChIKeyBAWHBUXVKJEXAW-ONGXEEELSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate?
The IUPAC name of methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate (CID 1491703) is methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate?
The canonical SMILES for methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate is COC(=O)[C@H]1C(=O)C[C@@H](c2ccc(Br)cc2)NC1=O.
What is the InChIKey of methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate?
The InChIKey is BAWHBUXVKJEXAW-ONGXEEELSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-19-13(18)11-10(16)6-9(15-12(11)17)7-2-4-8(14)5-3-7/h2-5,9,11H,6H2,1H3,(H,15,17)/t9-,11-/m0/s1.
What are the key properties of methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate?
methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate has a molecular weight of 326.15 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 1491703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).