4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid

C13H19BrN2O2 — CID 114605258

IUPAC4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid
SMILESCC(CN1CCCC1)Cn1cc(Br)cc1C(=O)O
InChIInChI=1S/C13H19BrN2O2/c1-10(7-15-4-2-3-5-15)8-16-9-11(14)6-12(16)13(17)18/h6,9-10H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyANLMBDDQBYYZGG-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.68
Rot. Bonds5

About 4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid

4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid (PubChem CID 114605258) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid
PubChem CID114605258
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid
SMILESCC(CN1CCCC1)Cn1cc(Br)cc1C(=O)O
InChIInChI=1S/C13H19BrN2O2/c1-10(7-15-4-2-3-5-15)8-16-9-11(14)6-12(16)13(17)18/h6,9-10H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyANLMBDDQBYYZGG-UHFFFAOYSA-N
XLogP2.68
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid
CID 114606478
4-bromo-N-(1-piperidin-1-ylpropan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 60954918
4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
CID 114605109
3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid
CID 102822928
4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid
CID 103463798
5-bromo-2-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 65309537
4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid
CID 107414896
5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-3-carboxamide
CID 61061664
4-acetyl-1-(1-piperidin-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114604416
5-bromo-N-(2-methyl-3-piperidin-1-ylpropyl)thiophene-3-carboxamide
CID 54907003
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea
CID 52503139
2-bromo-2-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)propanamide
CID 114328650

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid (CID 114605258) is 4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid is CC(CN1CCCC1)Cn1cc(Br)cc1C(=O)O.
What is the InChIKey of 4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid?
The InChIKey is ANLMBDDQBYYZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-10(7-15-4-2-3-5-15)8-16-9-11(14)6-12(16)13(17)18/h6,9-10H,2-5,7-8H2,1H3,(H,17,18).
What are the key properties of 4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid?
4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid has a molecular weight of 315.21 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).