prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

C15H22BrN3O4 — CID 54357269

IUPACprop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(N2CCC(Br)C2=O)CC1C(=O)N(C)C
InChIInChI=1S/C15H22BrN3O4/c1-4-7-23-15(22)19-9-10(8-12(19)14(21)17(2)3)18-6-5-11(16)13(18)20/h4,10-12H,1,5-9H2,2-3H3
InChIKeyUJZIPFVOHFHQMU-UHFFFAOYSA-N
MW388.26 g/mol
LogP0.84
Rot. Bonds4

About prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 54357269) has the molecular formula C15H22BrN3O4 and a molecular weight of 388.26 g/mol. Its IUPAC name is prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID54357269
Molecular FormulaC15H22BrN3O4
Molecular Weight388.26 g/mol
Exact Mass387.08
IUPAC Nameprop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(N2CCC(Br)C2=O)CC1C(=O)N(C)C
InChIInChI=1S/C15H22BrN3O4/c1-4-7-23-15(22)19-9-10(8-12(19)14(21)17(2)3)18-6-5-11(16)13(18)20/h4,10-12H,1,5-9H2,2-3H3
InChIKeyUJZIPFVOHFHQMU-UHFFFAOYSA-N
XLogP0.84
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (CID 54357269) is prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(N2CCC(Br)C2=O)CC1C(=O)N(C)C.
What is the InChIKey of prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is UJZIPFVOHFHQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O4/c1-4-7-23-15(22)19-9-10(8-12(19)14(21)17(2)3)18-6-5-11(16)13(18)20/h4,10-12H,1,5-9H2,2-3H3.
What are the key properties of prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 388.26 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(3-bromo-2-oxopyrrolidin-1-yl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 54357269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).