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

C11H11Br2NO4S — CID 113354325

IUPAC1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C11H11Br2NO4S/c1-18-5-2-7(11(16)17)14(4-5)10(15)6-3-8(12)19-9(6)13/h3,5,7H,2,4H2,1H3,(H,16,17)
InChIKeyAOJQGDKKYLHNBD-UHFFFAOYSA-N
MW413.09 g/mol
LogP2.59
Rot. Bonds3

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

1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 113354325) has the molecular formula C11H11Br2NO4S and a molecular weight of 413.09 g/mol. Its IUPAC name is 1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID113354325
Molecular FormulaC11H11Br2NO4S
Molecular Weight413.09 g/mol
Exact Mass410.88
IUPAC Name1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C11H11Br2NO4S/c1-18-5-2-7(11(16)17)14(4-5)10(15)6-3-8(12)19-9(6)13/h3,5,7H,2,4H2,1H3,(H,16,17)
InChIKeyAOJQGDKKYLHNBD-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.09
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 113354325) is 1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2cc(Br)sc2Br)C1.
What is the InChIKey of 1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is AOJQGDKKYLHNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO4S/c1-18-5-2-7(11(16)17)14(4-5)10(15)6-3-8(12)19-9(6)13/h3,5,7H,2,4H2,1H3,(H,16,17).
What are the key properties of 1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 413.09 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 113354325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).