3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid

C14H18BrNO3 — CID 102782191

IUPAC3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid
SMILESCC1CCN(Cc2ccc(C(=O)O)cc2Br)C1CO
InChIInChI=1S/C14H18BrNO3/c1-9-4-5-16(13(9)8-17)7-11-3-2-10(14(18)19)6-12(11)15/h2-3,6,9,13,17H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyXZCVWNIHTKYYTN-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.35
Rot. Bonds4

About 3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid

3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 102782191) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid
PubChem CID102782191
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid
SMILESCC1CCN(Cc2ccc(C(=O)O)cc2Br)C1CO
InChIInChI=1S/C14H18BrNO3/c1-9-4-5-16(13(9)8-17)7-11-3-2-10(14(18)19)6-12(11)15/h2-3,6,9,13,17H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyXZCVWNIHTKYYTN-UHFFFAOYSA-N
XLogP2.35
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767097
1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
CID 102781698
3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid
CID 102765387
[1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788246
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767768
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058
[1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102777799
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
[3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 102788959
3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 102768108

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid (CID 102782191) is 3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid is CC1CCN(Cc2ccc(C(=O)O)cc2Br)C1CO.
What is the InChIKey of 3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is XZCVWNIHTKYYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-4-5-16(13(9)8-17)7-11-3-2-10(14(18)19)6-12(11)15/h2-3,6,9,13,17H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid?
3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 102782191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).