1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid

C13H17BrN2O3 — CID 43639541

IUPAC1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid
SMILESCCn1cc(Br)cc1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H17BrN2O3/c1-2-15-8-10(14)7-11(15)12(17)16-5-3-9(4-6-16)13(18)19/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeySZLREWJHBPAGKT-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.21
Rot. Bonds3

About 1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid

1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid (PubChem CID 43639541) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid
PubChem CID43639541
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid
SMILESCCn1cc(Br)cc1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H17BrN2O3/c1-2-15-8-10(14)7-11(15)12(17)16-5-3-9(4-6-16)13(18)19/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeySZLREWJHBPAGKT-UHFFFAOYSA-N
XLogP2.21
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminopiperidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone
CID 43639622
(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641435
3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid
CID 62217490
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride
CID 120817530
(3-amino-4-methylpyrrolidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone
CID 103575979
(4-bromo-1-propylpyrrol-2-yl)-(4-ethylpiperidin-1-yl)methanone
CID 54877993
(4-bromo-1-ethylpyrrol-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 43640671
(4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 63656389
(4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304407
(4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone
CID 115661665
2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515313
2-[1-(4-bromo-1-propylpyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 60956321

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid (CID 43639541) is 1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid is CCn1cc(Br)cc1C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is SZLREWJHBPAGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-2-15-8-10(14)7-11(15)12(17)16-5-3-9(4-6-16)13(18)19/h7-9H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid?
1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 329.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 43639541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).