3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid

C13H17N3O3 — CID 62230248

IUPAC3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C13H17N3O3/c17-12(9-13(18)19)16-7-5-15(6-8-16)10-11-3-1-2-4-14-11/h1-4H,5-10H2,(H,18,19)
InChIKeyMGMQXSCYEYQGNT-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.20
Rot. Bonds4

About 3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid

3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid (PubChem CID 62230248) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
PubChem CID62230248
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C13H17N3O3/c17-12(9-13(18)19)16-7-5-15(6-8-16)10-11-3-1-2-4-14-11/h1-4H,5-10H2,(H,18,19)
InChIKeyMGMQXSCYEYQGNT-UHFFFAOYSA-N
XLogP0.20
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774
3,3-diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 14960357
2-(cyclopropylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 60938982
3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 90650755
[2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate
CID 3808346
2-(2-aminoethoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 79473756
N-phenylmethoxy-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 86816169
1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid
CID 19470852
2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 166427945
N-cyclopent-3-en-1-yl-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 86797484
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950
5-amino-4-methyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 82013925

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid (CID 62230248) is 3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid is O=C(O)CC(=O)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid?
The InChIKey is MGMQXSCYEYQGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-12(9-13(18)19)16-7-5-15(6-8-16)10-11-3-1-2-4-14-11/h1-4H,5-10H2,(H,18,19).
What are the key properties of 3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid?
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62230248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).