1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid

C13H13Br2NO4 — CID 107971197

IUPAC1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C13H13Br2NO4/c1-20-10-5-11(13(18)19)16(6-10)12(17)7-2-8(14)4-9(15)3-7/h2-4,10-11H,5-6H2,1H3,(H,18,19)
InChIKeyTXSHUFRSJOOULM-UHFFFAOYSA-N
MW407.06 g/mol
LogP2.53
Rot. Bonds3

About 1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 107971197) has the molecular formula C13H13Br2NO4 and a molecular weight of 407.06 g/mol. Its IUPAC name is 1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID107971197
Molecular FormulaC13H13Br2NO4
Molecular Weight407.06 g/mol
Exact Mass404.92
IUPAC Name1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C13H13Br2NO4/c1-20-10-5-11(13(18)19)16(6-10)12(17)7-2-8(14)4-9(15)3-7/h2-4,10-11H,5-6H2,1H3,(H,18,19)
InChIKeyTXSHUFRSJOOULM-UHFFFAOYSA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.06
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-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 1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 107971197) is 1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2cc(Br)cc(Br)c2)C1.
What is the InChIKey of 1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is TXSHUFRSJOOULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO4/c1-20-10-5-11(13(18)19)16(6-10)12(17)7-2-8(14)4-9(15)3-7/h2-4,10-11H,5-6H2,1H3,(H,18,19).
What are the key properties of 1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 407.06 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107971197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).