3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid

C15H20BrNO3 — CID 102767768

IUPAC3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCOCC1CCN(Cc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C15H20BrNO3/c1-20-10-11-4-6-17(7-5-11)9-13-3-2-12(15(18)19)8-14(13)16/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19)
InChIKeyPUZFHBUPALONFT-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.01
Rot. Bonds5

About 3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid

3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 102767768) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID102767768
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCOCC1CCN(Cc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C15H20BrNO3/c1-20-10-11-4-6-17(7-5-11)9-13-3-2-12(15(18)19)8-14(13)16/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19)
InChIKeyPUZFHBUPALONFT-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzohydrazide
CID 102774701
4-methoxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 63971622
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 102768108
3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
CID 102774559
4-fluoro-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107907966
3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
CID 102765407
3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 136575207
3-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63973293
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid
CID 102782191

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid (CID 102767768) is 3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid is COCC1CCN(Cc2ccc(C(=O)O)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is PUZFHBUPALONFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-20-10-11-4-6-17(7-5-11)9-13-3-2-12(15(18)19)8-14(13)16/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 102767768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).