methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C23H23BrN2O5 — CID 2936647

IUPACmethyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1
InChIInChI=1S/C23H23BrN2O5/c1-31-22(29)15-2-8-18(9-3-15)26-20(27)14-19(21(26)28)25-12-10-23(30,11-13-25)16-4-6-17(24)7-5-16/h2-9,19,30H,10-14H2,1H3
InChIKeyLBWCXFNXCAXJQV-UHFFFAOYSA-N
MW487.35 g/mol
LogP2.85
Rot. Bonds4

About methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2936647) has the molecular formula C23H23BrN2O5 and a molecular weight of 487.35 g/mol. Its IUPAC name is methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2936647
Molecular FormulaC23H23BrN2O5
Molecular Weight487.35 g/mol
Exact Mass486.08
IUPAC Namemethyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1
InChIInChI=1S/C23H23BrN2O5/c1-31-22(29)15-2-8-18(9-3-15)26-20(27)14-19(21(26)28)25-12-10-23(30,11-13-25)16-4-6-17(24)7-5-16/h2-9,19,30H,10-14H2,1H3
InChIKeyLBWCXFNXCAXJQV-UHFFFAOYSA-N
XLogP2.85
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2936647) is methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is LBWCXFNXCAXJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O5/c1-31-22(29)15-2-8-18(9-3-15)26-20(27)14-19(21(26)28)25-12-10-23(30,11-13-25)16-4-6-17(24)7-5-16/h2-9,19,30H,10-14H2,1H3.
What are the key properties of methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 487.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2936647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).