3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid

C13H16ClN3O3 — CID 66462597

IUPAC3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)c2ccncc2Cl)CC1
InChIInChI=1S/C13H16ClN3O3/c14-11-9-15-3-1-10(11)13(20)17-7-5-16(6-8-17)4-2-12(18)19/h1,3,9H,2,4-8H2,(H,18,19)
InChIKeyVHHWWVXDWYHKME-UHFFFAOYSA-N
MW297.74 g/mol
LogP0.97
Rot. Bonds4

About 3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid

3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 66462597) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID66462597
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)c2ccncc2Cl)CC1
InChIInChI=1S/C13H16ClN3O3/c14-11-9-15-3-1-10(11)13(20)17-7-5-16(6-8-17)4-2-12(18)19/h1,3,9H,2,4-8H2,(H,18,19)
InChIKeyVHHWWVXDWYHKME-UHFFFAOYSA-N
XLogP0.97
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 66483588
methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
CID 66482573
2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 114036479
(3-chloro-4-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119402073
(4-aminopiperidin-1-yl)-(3-chloro-4-pyridinyl)methanone
CID 66482030
(2,4-dichlorophenyl)-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methanone
CID 37445550
(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918701
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
6-(3-chloropyridine-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514677
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 66462416
3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43521993
3-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 43522114

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid (CID 66462597) is 3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)c2ccncc2Cl)CC1.
What is the InChIKey of 3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is VHHWWVXDWYHKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-11-9-15-3-1-10(11)13(20)17-7-5-16(6-8-17)4-2-12(18)19/h1,3,9H,2,4-8H2,(H,18,19).
What are the key properties of 3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid?
3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 297.74 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 66462597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).