3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid

C8H12BrNO3 — CID 174888626

IUPAC3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid
SMILESO=C1CN(C(=O)O)CC1CCCBr
InChIInChI=1S/C8H12BrNO3/c9-3-1-2-6-4-10(8(12)13)5-7(6)11/h6H,1-5H2,(H,12,13)
InChIKeyIHAQFWPFNXYYFF-UHFFFAOYSA-N
MW250.09 g/mol
LogP1.34
Rot. Bonds3

About 3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid

3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid (PubChem CID 174888626) has the molecular formula C8H12BrNO3 and a molecular weight of 250.09 g/mol. Its IUPAC name is 3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid
PubChem CID174888626
Molecular FormulaC8H12BrNO3
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid
SMILESO=C1CN(C(=O)O)CC1CCCBr
InChIInChI=1S/C8H12BrNO3/c9-3-1-2-6-4-10(8(12)13)5-7(6)11/h6H,1-5H2,(H,12,13)
InChIKeyIHAQFWPFNXYYFF-UHFFFAOYSA-N
XLogP1.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid (CID 174888626) is 3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid is O=C1CN(C(=O)O)CC1CCCBr.
What is the InChIKey of 3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid?
The InChIKey is IHAQFWPFNXYYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO3/c9-3-1-2-6-4-10(8(12)13)5-7(6)11/h6H,1-5H2,(H,12,13).
What are the key properties of 3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid?
3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid has a molecular weight of 250.09 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-4-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174888626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).