1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid

C13H15BrN2O5 — CID 115918294

IUPAC1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
SMILESCn1cc(Br)cc1C(=O)N1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C13H15BrN2O5/c1-15-5-7(14)4-10(15)11(17)16-3-2-8(12(18)19)9(6-16)13(20)21/h4-5,8-9H,2-3,6H2,1H3,(H,18,19)(H,20,21)
InChIKeyVXPZJYJJDLJZON-UHFFFAOYSA-N
MW359.18 g/mol
LogP1.04
Rot. Bonds3

About 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid

1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid (PubChem CID 115918294) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
PubChem CID115918294
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
SMILESCn1cc(Br)cc1C(=O)N1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C13H15BrN2O5/c1-15-5-7(14)4-10(15)11(17)16-3-2-8(12(18)19)9(6-16)13(20)21/h4-5,8-9H,2-3,6H2,1H3,(H,18,19)(H,20,21)
InChIKeyVXPZJYJJDLJZON-UHFFFAOYSA-N
XLogP1.04
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-methylpyrrol-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916212
(3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978431
(4-bromo-1-methylpyrrol-2-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 112695890
(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483261
(4-bromo-1-methylpyrrol-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669629
(3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 71994895
(4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 71994005
(4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 96565183
1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918339
1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 43411268
3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 114196492
(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 43410970

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid (CID 115918294) is 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid is Cn1cc(Br)cc1C(=O)N1CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid?
The InChIKey is VXPZJYJJDLJZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-15-5-7(14)4-10(15)11(17)16-3-2-8(12(18)19)9(6-16)13(20)21/h4-5,8-9H,2-3,6H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid?
1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid has a molecular weight of 359.18 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 115918294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).