2-(4-methylpiperazin-1-yl)-2-oxoacetic acid

C7H12N2O3 — CID 2051411

IUPAC2-(4-methylpiperazin-1-yl)-2-oxoacetic acid
SMILESCN1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C7H12N2O3/c1-8-2-4-9(5-3-8)6(10)7(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyQRHXDMKVURFNSW-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.15
Rot. Bonds

About 2-(4-methylpiperazin-1-yl)-2-oxoacetic acid

2-(4-methylpiperazin-1-yl)-2-oxoacetic acid (PubChem CID 2051411) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-2-oxoacetic acid
PubChem CID2051411
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name2-(4-methylpiperazin-1-yl)-2-oxoacetic acid
SMILESCN1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C7H12N2O3/c1-8-2-4-9(5-3-8)6(10)7(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyQRHXDMKVURFNSW-UHFFFAOYSA-N
XLogP-1.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-Methylpiperazin-1-yl)acetic acid
CID 2762732
2-(4-acetylpiperazin-1-yl)acetic Acid
CID 2050656
(Diethylamino)(oxo)acetic acid
CID 4180752
Oxo-piperazin-1-yl-acetic acid
CID 2050152
1,4-Piperazinediacetic acid, 2-oxo-
CID 11106762
(4-Carbamoyl-piperazin-1-yl)-oxo-acetic acid
CID 2757364
[4-(2-Hydroxyethyl)piperazin-1-yl](oxo)acetic acid
CID 2051421
(4-Methyl-3,5-dioxopiperazin-1-YL)acetic acid
CID 10679103
2,2'-(2,5-Dioxopiperazine-1,4-diyl)diacetic acid
CID 23510852
11-Oxo-1,4,7,10-tetraazabicyclo[8.2.2]tetradecane-4,7-diacetic Acid
CID 125310511
2-(4-Ethyl-2,3-dioxopiperazin-1-yl)acetic acid
CID 20747005
Barium(2+);2-[4-(carboxylatomethyl)-2,5-dioxopiperazin-1-yl]acetate;hydrate
CID 139196931

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-2-oxoacetic acid (CID 2051411) is 2-(4-methylpiperazin-1-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-2-oxoacetic acid is CN1CCN(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-2-oxoacetic acid?
The InChIKey is QRHXDMKVURFNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-8-2-4-9(5-3-8)6(10)7(11)12/h2-5H2,1H3,(H,11,12).
What are the key properties of 2-(4-methylpiperazin-1-yl)-2-oxoacetic acid?
2-(4-methylpiperazin-1-yl)-2-oxoacetic acid has a molecular weight of 172.18 g/mol, XLogP of -1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-2-oxoacetic acid is sourced from PubChem (CID 2051411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).