2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid

C12H21N3O3 — CID 58135972

IUPAC2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid
SMILESCN1CCC(N2CCN(C(=O)C(=O)O)CC2)CC1
InChIInChI=1S/C12H21N3O3/c1-13-4-2-10(3-5-13)14-6-8-15(9-7-14)11(16)12(17)18/h10H,2-9H2,1H3,(H,17,18)
InChIKeyVKILRDINRLSDDF-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.69
Rot. Bonds1

About 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid

2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid (PubChem CID 58135972) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid
PubChem CID58135972
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid
SMILESCN1CCC(N2CCN(C(=O)C(=O)O)CC2)CC1
InChIInChI=1S/C12H21N3O3/c1-13-4-2-10(3-5-13)14-6-8-15(9-7-14)11(16)12(17)18/h10H,2-9H2,1H3,(H,17,18)
InChIKeyVKILRDINRLSDDF-UHFFFAOYSA-N
XLogP-0.69
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid (CID 58135972) is 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid is CN1CCC(N2CCN(C(=O)C(=O)O)CC2)CC1.
What is the InChIKey of 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid?
The InChIKey is VKILRDINRLSDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-13-4-2-10(3-5-13)14-6-8-15(9-7-14)11(16)12(17)18/h10H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid?
2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid has a molecular weight of 255.32 g/mol, XLogP of -0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 58135972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).