4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid

C12H17BrN2O2 — CID 114606269

IUPAC4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid
SMILESCC1CC(n2cc(Br)cc2C(=O)O)CCN1C
InChIInChI=1S/C12H17BrN2O2/c1-8-5-10(3-4-14(8)2)15-7-9(13)6-11(15)12(16)17/h6-8,10H,3-5H2,1-2H3,(H,16,17)
InChIKeyZHWLNVMYHJPSDH-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.60
Rot. Bonds2

About 4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid

4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid (PubChem CID 114606269) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid
PubChem CID114606269
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid
SMILESCC1CC(n2cc(Br)cc2C(=O)O)CCN1C
InChIInChI=1S/C12H17BrN2O2/c1-8-5-10(3-4-14(8)2)15-7-9(13)6-11(15)12(16)17/h6-8,10H,3-5H2,1-2H3,(H,16,17)
InChIKeyZHWLNVMYHJPSDH-UHFFFAOYSA-N
XLogP2.60
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(1-oxothian-4-yl)pyrrole-2-carboxylic acid
CID 114606752
4-bromo-N-(1,2-dimethylpiperidin-4-yl)-1-methylpyrrole-2-carboxamide
CID 79036256
4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid
CID 114606976
4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid
CID 114605504
(4-bromo-1-cyclopropylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 43640610
4-bromo-1-cyclopropyl-N-(3,5-dimethylcyclohexyl)pyrrole-2-carboxamide
CID 64734090
4-bromo-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrole-2-carboxylic acid
CID 114604990
1-(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775816
4-bromo-1-cyclopropyl-N-(4-methylcyclohexyl)pyrrole-2-carboxamide
CID 43640968
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]propanoic acid
CID 43640386
4-bromo-1-cyclopropyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxamide
CID 63896573
4-bromo-1-cyclopropyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-2-carboxamide
CID 79318654

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid (CID 114606269) is 4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid is CC1CC(n2cc(Br)cc2C(=O)O)CCN1C.
What is the InChIKey of 4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid?
The InChIKey is ZHWLNVMYHJPSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8-5-10(3-4-14(8)2)15-7-9(13)6-11(15)12(16)17/h6-8,10H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid?
4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid has a molecular weight of 301.18 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).