3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid

C15H19BrN2O3 — CID 102767199

IUPAC3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
SMILESCN(CC(=O)N1CCCC1)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H19BrN2O3/c1-17(10-14(19)18-6-2-3-7-18)9-12-5-4-11(15(20)21)8-13(12)16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,20,21)
InChIKeyBCRUJNGPDGPMAB-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.20
Rot. Bonds5

About 3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid

3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid (PubChem CID 102767199) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
PubChem CID102767199
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
SMILESCN(CC(=O)N1CCCC1)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H19BrN2O3/c1-17(10-14(19)18-6-2-3-7-18)9-12-5-4-11(15(20)21)8-13(12)16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,20,21)
InChIKeyBCRUJNGPDGPMAB-UHFFFAOYSA-N
XLogP2.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939
3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 102767267
4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 54886018
3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
CID 102767076
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 64770262
2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62102227
1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327
2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 61438813
3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 102767025
1-[2-[(2-bromophenyl)methyl-methylamino]acetyl]piperidine-4-carboxamide
CID 78787606

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid (CID 102767199) is 3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid is CN(CC(=O)N1CCCC1)Cc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid?
The InChIKey is BCRUJNGPDGPMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-17(10-14(19)18-6-2-3-7-18)9-12-5-4-11(15(20)21)8-13(12)16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid?
3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 102767199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).