2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid

C9H16N2O3 — CID 82820893

IUPAC2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCNCC1
InChIInChI=1S/C9H16N2O3/c1-9(2,8(13)14)7(12)11-5-3-10-4-6-11/h10H,3-6H2,1-2H3,(H,13,14)
InChIKeyGPANLTYYECORGB-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.47
Rot. Bonds2

About 2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid

2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid (PubChem CID 82820893) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid
PubChem CID82820893
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCNCC1
InChIInChI=1S/C9H16N2O3/c1-9(2,8(13)14)7(12)11-5-3-10-4-6-11/h10H,3-6H2,1-2H3,(H,13,14)
InChIKeyGPANLTYYECORGB-UHFFFAOYSA-N
XLogP-0.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoro-1-piperazin-1-ylpropan-1-one
CID 116840399
3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropan-1-one
CID 22120293
3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82820987
2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82813575
3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821924
2-methyl-2-(piperazine-1-carbonyloxy)propanoic acid
CID 155064657
2-tert-butyl-2,4,4-trimethyl-1-piperazin-1-ylpentan-1-one
CID 142030371
2-ethyl-2-hydroxy-1-piperazin-1-ylbutan-1-one
CID 142001842
2-methyl-2-(4-methylpiperidin-1-yl)-1-piperazin-1-ylpropan-1-one
CID 39256559
3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 106670964
ethanol;2,2,2-trifluoro-1-piperazin-1-ylethanone
CID 156843506
2-oxo-2-piperazin-1-ylacetic acid
CID 2050152

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid (CID 82820893) is 2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid is CC(C)(C(=O)O)C(=O)N1CCNCC1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid?
The InChIKey is GPANLTYYECORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-9(2,8(13)14)7(12)11-5-3-10-4-6-11/h10H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid?
2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid is sourced from PubChem (CID 82820893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).