3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid

C16H21BrN2O2 — CID 102822950

IUPAC3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CCC(N3CCCCC3)C2)c1
InChIInChI=1S/C16H21BrN2O2/c17-13-8-12(16(20)21)9-15(10-13)19-7-4-14(11-19)18-5-2-1-3-6-18/h8-10,14H,1-7,11H2,(H,20,21)
InChIKeyQZYGXIZHLFXCQH-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.21
Rot. Bonds3

About 3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid

3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid (PubChem CID 102822950) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
PubChem CID102822950
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CCC(N3CCCCC3)C2)c1
InChIInChI=1S/C16H21BrN2O2/c17-13-8-12(16(20)21)9-15(10-13)19-7-4-14(11-19)18-5-2-1-3-6-18/h8-10,14H,1-7,11H2,(H,20,21)
InChIKeyQZYGXIZHLFXCQH-UHFFFAOYSA-N
XLogP3.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azocan-1-yl)-5-bromobenzoic acid
CID 102822660
3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 102822945
3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 58305424
3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid
CID 102970726
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 58305493
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
4-amino-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 82796630
3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 102823449
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
CID 79694523
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(3,5-dibromophenyl)methanone
CID 103908312
1-(3-bromophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170629

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid (CID 102822950) is 3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid is O=C(O)c1cc(Br)cc(N2CCC(N3CCCCC3)C2)c1.
What is the InChIKey of 3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid?
The InChIKey is QZYGXIZHLFXCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-13-8-12(16(20)21)9-15(10-13)19-7-4-14(11-19)18-5-2-1-3-6-18/h8-10,14H,1-7,11H2,(H,20,21).
What are the key properties of 3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid?
3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid has a molecular weight of 353.26 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 102822950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).