2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid

C13H17ClN2O3 — CID 78980614

IUPAC2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCn1cc(Cl)cc1C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C13H17ClN2O3/c1-15-8-10(14)7-11(15)13(19)16-4-2-9(3-5-16)6-12(17)18/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyZNGZARLTCAYLBA-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.01
Rot. Bonds3

About 2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid

2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 78980614) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
PubChem CID78980614
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCn1cc(Cl)cc1C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C13H17ClN2O3/c1-15-8-10(14)7-11(15)13(19)16-4-2-9(3-5-16)6-12(17)18/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyZNGZARLTCAYLBA-UHFFFAOYSA-N
XLogP2.01
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119487002
(4-chloro-1-methylpyrrol-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563732
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129333193
(4-chloro-1-methylpyrrol-2-yl)-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137336230
3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43522122
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422200
(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482980
(4-chloro-1-methylpyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259032
2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
(4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550757
2-[1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetic acid
CID 62690247
(4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone
CID 122132091

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid (CID 78980614) is 2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid is Cn1cc(Cl)cc1C(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is ZNGZARLTCAYLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-15-8-10(14)7-11(15)13(19)16-4-2-9(3-5-16)6-12(17)18/h7-9H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid?
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 284.74 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 78980614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).