3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid

C9H14N2O4 — CID 63600580

IUPAC3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid
SMILESCC1(C)C(=O)NCCN1C(=O)CC(=O)O
InChIInChI=1S/C9H14N2O4/c1-9(2)8(15)10-3-4-11(9)6(12)5-7(13)14/h3-5H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyLNDVWBDIBIVEDZ-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.80
Rot. Bonds2

About 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid

3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid (PubChem CID 63600580) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid
PubChem CID63600580
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid
SMILESCC1(C)C(=O)NCCN1C(=O)CC(=O)O
InChIInChI=1S/C9H14N2O4/c1-9(2)8(15)10-3-4-11(9)6(12)5-7(13)14/h3-5H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyLNDVWBDIBIVEDZ-UHFFFAOYSA-N
XLogP-0.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid (CID 63600580) is 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid is CC1(C)C(=O)NCCN1C(=O)CC(=O)O.
What is the InChIKey of 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid?
The InChIKey is LNDVWBDIBIVEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-9(2)8(15)10-3-4-11(9)6(12)5-7(13)14/h3-5H2,1-2H3,(H,10,15)(H,13,14).
What are the key properties of 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid?
3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid is sourced from PubChem (CID 63600580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).