diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate

C15H24BrNO5 — CID 102224324

IUPACdiethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate
SMILESCCCN1CC(CBr)C(C(C(=O)OCC)C(=O)OCC)C1=O
InChIInChI=1S/C15H24BrNO5/c1-4-7-17-9-10(8-16)11(13(17)18)12(14(19)21-5-2)15(20)22-6-3/h10-12H,4-9H2,1-3H3
InChIKeyYJMDJUQXAYZPAE-UHFFFAOYSA-N
MW378.26 g/mol
LogP1.61
Rot. Bonds8

About diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate

diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate (PubChem CID 102224324) has the molecular formula C15H24BrNO5 and a molecular weight of 378.26 g/mol. Its IUPAC name is diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate
PubChem CID102224324
Molecular FormulaC15H24BrNO5
Molecular Weight378.26 g/mol
Exact Mass377.08
IUPAC Namediethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate
SMILESCCCN1CC(CBr)C(C(C(=O)OCC)C(=O)OCC)C1=O
InChIInChI=1S/C15H24BrNO5/c1-4-7-17-9-10(8-16)11(13(17)18)12(14(19)21-5-2)15(20)22-6-3/h10-12H,4-9H2,1-3H3
InChIKeyYJMDJUQXAYZPAE-UHFFFAOYSA-N
XLogP1.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate?
The IUPAC name of diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate (CID 102224324) is diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate is CCCN1CC(CBr)C(C(C(=O)OCC)C(=O)OCC)C1=O.
What is the InChIKey of diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate?
The InChIKey is YJMDJUQXAYZPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO5/c1-4-7-17-9-10(8-16)11(13(17)18)12(14(19)21-5-2)15(20)22-6-3/h10-12H,4-9H2,1-3H3.
What are the key properties of diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate?
diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate has a molecular weight of 378.26 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate is sourced from PubChem (CID 102224324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).