4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid

C15H19BrN2O3 — CID 63170298

IUPAC4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1N1CCC(N2CCOCC2)C1
InChIInChI=1S/C15H19BrN2O3/c16-11-1-2-13(15(19)20)14(9-11)18-4-3-12(10-18)17-5-7-21-8-6-17/h1-2,9,12H,3-8,10H2,(H,19,20)
InChIKeyZGBMQJPETUTZOP-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.06
Rot. Bonds3

About 4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid

4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid (PubChem CID 63170298) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
PubChem CID63170298
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1N1CCC(N2CCOCC2)C1
InChIInChI=1S/C15H19BrN2O3/c16-11-1-2-13(15(19)20)14(9-11)18-4-3-12(10-18)17-5-7-21-8-6-17/h1-2,9,12H,3-8,10H2,(H,19,20)
InChIKeyZGBMQJPETUTZOP-UHFFFAOYSA-N
XLogP2.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid (CID 63170298) is 4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid is O=C(O)c1ccc(Br)cc1N1CCC(N2CCOCC2)C1.
What is the InChIKey of 4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
The InChIKey is ZGBMQJPETUTZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-11-1-2-13(15(19)20)14(9-11)18-4-3-12(10-18)17-5-7-21-8-6-17/h1-2,9,12H,3-8,10H2,(H,19,20).
What are the key properties of 4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 63170298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).