bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate

C15H20BrN3O5 — CID 54485918

IUPACbis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CC(N2CCC(Br)C2=O)CN1C(=O)OCC=C
InChIInChI=1S/C15H20BrN3O5/c1-3-7-23-14(21)18-9-11(17-6-5-12(16)13(17)20)10-19(18)15(22)24-8-4-2/h3-4,11-12H,1-2,5-10H2
InChIKeyXSHBFROWMGCUSP-UHFFFAOYSA-N
MW402.25 g/mol
LogP1.53
Rot. Bonds5

About bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate

bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate (PubChem CID 54485918) has the molecular formula C15H20BrN3O5 and a molecular weight of 402.25 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate
PubChem CID54485918
Molecular FormulaC15H20BrN3O5
Molecular Weight402.25 g/mol
Exact Mass401.06
IUPAC Namebis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CC(N2CCC(Br)C2=O)CN1C(=O)OCC=C
InChIInChI=1S/C15H20BrN3O5/c1-3-7-23-14(21)18-9-11(17-6-5-12(16)13(17)20)10-19(18)15(22)24-8-4-2/h3-4,11-12H,1-2,5-10H2
InChIKeyXSHBFROWMGCUSP-UHFFFAOYSA-N
XLogP1.53
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate (CID 54485918) is bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate is C=CCOC(=O)N1CC(N2CCC(Br)C2=O)CN1C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate?
The InChIKey is XSHBFROWMGCUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O5/c1-3-7-23-14(21)18-9-11(17-6-5-12(16)13(17)20)10-19(18)15(22)24-8-4-2/h3-4,11-12H,1-2,5-10H2.
What are the key properties of bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate?
bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate has a molecular weight of 402.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 4-(3-bromo-2-oxopyrrolidin-1-yl)pyrazolidine-1,2-dicarboxylate is sourced from PubChem (CID 54485918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).