3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid

C15H21BrN2O3 — CID 62217490

IUPAC3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid
SMILESCCn1cc(Br)cc1C(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C15H21BrN2O3/c1-2-17-10-12(16)9-13(17)15(21)18-7-5-11(6-8-18)3-4-14(19)20/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyWYTXSKFWUMOOCN-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.99
Rot. Bonds5

About 3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid

3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid (PubChem CID 62217490) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid
PubChem CID62217490
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid
SMILESCCn1cc(Br)cc1C(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C15H21BrN2O3/c1-2-17-10-12(16)9-13(17)15(21)18-7-5-11(6-8-18)3-4-14(19)20/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyWYTXSKFWUMOOCN-UHFFFAOYSA-N
XLogP2.99
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641435
(4-aminopiperidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone
CID 43639622
1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid
CID 43639541
(4-bromo-1-propylpyrrol-2-yl)-(4-ethylpiperidin-1-yl)methanone
CID 54877993
(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-amino-3,3-dimethylpiperidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride
CID 120817530
2-[1-(4-bromo-1-propylpyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 60956321
(4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone
CID 49093115
2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515313
(4-bromo-1-ethylpyrrol-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 43640671
(3-amino-4-methylpyrrolidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone
CID 103575979

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid (CID 62217490) is 3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid is CCn1cc(Br)cc1C(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid?
The InChIKey is WYTXSKFWUMOOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-2-17-10-12(16)9-13(17)15(21)18-7-5-11(6-8-18)3-4-14(19)20/h9-11H,2-8H2,1H3,(H,19,20).
What are the key properties of 3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid?
3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid has a molecular weight of 357.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62217490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).