methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate

C8H12N2O4 — CID 59881293

IUPACmethyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate
SMILESCOC(=O)N1CCCN1C(=O)C(C)=O
InChIInChI=1S/C8H12N2O4/c1-6(11)7(12)9-4-3-5-10(9)8(13)14-2/h3-5H2,1-2H3
InChIKeyGVVAVRVUMYDPME-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.21
Rot. Bonds1

About methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate

methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate (PubChem CID 59881293) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate
PubChem CID59881293
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Namemethyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate
SMILESCOC(=O)N1CCCN1C(=O)C(C)=O
InChIInChI=1S/C8H12N2O4/c1-6(11)7(12)9-4-3-5-10(9)8(13)14-2/h3-5H2,1-2H3
InChIKeyGVVAVRVUMYDPME-UHFFFAOYSA-N
XLogP-0.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
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 methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate?
The IUPAC name of methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate (CID 59881293) is methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate.
What is the SMILES notation for methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate?
The canonical SMILES for methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate is COC(=O)N1CCCN1C(=O)C(C)=O.
What is the InChIKey of methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate?
The InChIKey is GVVAVRVUMYDPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-6(11)7(12)9-4-3-5-10(9)8(13)14-2/h3-5H2,1-2H3.
What are the key properties of methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate?
methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate has a molecular weight of 200.19 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxopropanoyl)pyrazolidine-1-carboxylate is sourced from PubChem (CID 59881293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).