3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid

C13H18ClN3O3 — CID 43522122

IUPAC3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCn1cc(Cl)cc1C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H18ClN3O3/c1-15-9-10(14)8-11(15)13(20)17-6-4-16(5-7-17)3-2-12(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyPTGBOCMRPRAKQX-UHFFFAOYSA-N
MW299.76 g/mol
LogP0.91
Rot. Bonds4

About 3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid

3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 43522122) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID43522122
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCn1cc(Cl)cc1C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H18ClN3O3/c1-15-9-10(14)8-11(15)13(20)17-6-4-16(5-7-17)3-2-12(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyPTGBOCMRPRAKQX-UHFFFAOYSA-N
XLogP0.91
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95353536
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980614
(4-chloro-1-methylpyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 56810671
(4-chloro-1-methylpyrrol-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 56810688
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129333193
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
(4-chloro-1-methylpyrrol-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563732
(4-chloro-1-methylpyrrol-2-yl)-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137336230
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid
CID 107702412
3-[(3R,4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72848708
2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid
CID 154769677

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid (CID 43522122) is 3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid is Cn1cc(Cl)cc1C(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is PTGBOCMRPRAKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-15-9-10(14)8-11(15)13(20)17-6-4-16(5-7-17)3-2-12(18)19/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid?
3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 299.76 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).