2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid

C8H12N2O5 — CID 19428208

IUPAC2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid
SMILESCOC(=O)C1NCCN(CC(=O)O)C1=O
InChIInChI=1S/C8H12N2O5/c1-15-8(14)6-7(13)10(3-2-9-6)4-5(11)12/h6,9H,2-4H2,1H3,(H,11,12)
InChIKeyMYOWOPDZIWKQDN-UHFFFAOYSA-N
MW216.19 g/mol
LogP-1.96
Rot. Bonds3

About 2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid

2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid (PubChem CID 19428208) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid
PubChem CID19428208
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid
SMILESCOC(=O)C1NCCN(CC(=O)O)C1=O
InChIInChI=1S/C8H12N2O5/c1-15-8(14)6-7(13)10(3-2-9-6)4-5(11)12/h6,9H,2-4H2,1H3,(H,11,12)
InChIKeyMYOWOPDZIWKQDN-UHFFFAOYSA-N
XLogP-1.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid?
The IUPAC name of 2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid (CID 19428208) is 2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid is COC(=O)C1NCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid?
The InChIKey is MYOWOPDZIWKQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5/c1-15-8(14)6-7(13)10(3-2-9-6)4-5(11)12/h6,9H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid?
2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid has a molecular weight of 216.19 g/mol, XLogP of -1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid is sourced from PubChem (CID 19428208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).