2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid

C16H22BrNO2 — CID 114888088

IUPAC2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid
SMILESCC(C)(C)C1CCN(c2cccc(Br)c2C(=O)O)CC1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)11-7-9-18(10-8-11)13-6-4-5-12(17)14(13)15(19)20/h4-6,11H,7-10H2,1-3H3,(H,19,20)
InChIKeyRCPXIHFWRQVUCU-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.41
Rot. Bonds2

About 2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid

2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid (PubChem CID 114888088) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid
PubChem CID114888088
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid
SMILESCC(C)(C)C1CCN(c2cccc(Br)c2C(=O)O)CC1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)11-7-9-18(10-8-11)13-6-4-5-12(17)14(13)15(19)20/h4-6,11H,7-10H2,1-3H3,(H,19,20)
InChIKeyRCPXIHFWRQVUCU-UHFFFAOYSA-N
XLogP4.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid
CID 114888271
2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 115545789
2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid
CID 114083793
2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid
CID 114888260
2-[4-(1-aminoethyl)piperidin-1-yl]-6-bromobenzamide
CID 114884814
1-[2-bromo-4-(bromomethyl)phenyl]-4-tert-butylpiperidine
CID 114062528
2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid
CID 114888306
[2-(4-tert-butylpiperidin-1-yl)-6-chlorophenyl]methanamine
CID 62091270
6-(4-tert-butylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 55053326
2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 114888006
2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid
CID 114880178
2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
CID 114883297

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid (CID 114888088) is 2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid is CC(C)(C)C1CCN(c2cccc(Br)c2C(=O)O)CC1.
What is the InChIKey of 2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid?
The InChIKey is RCPXIHFWRQVUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,3)11-7-9-18(10-8-11)13-6-4-5-12(17)14(13)15(19)20/h4-6,11H,7-10H2,1-3H3,(H,19,20).
What are the key properties of 2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid?
2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid has a molecular weight of 340.26 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 114888088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).