methyl 2-oxopyrrolidine-3-carboxylate

C6H9NO3 — CID 4738123

IUPACmethyl 2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCNC1=O
InChIInChI=1S/C6H9NO3/c1-10-6(9)4-2-3-7-5(4)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyBFDDWABERUPPIN-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.70
Rot. Bonds1

About methyl 2-oxopyrrolidine-3-carboxylate

methyl 2-oxopyrrolidine-3-carboxylate (PubChem CID 4738123) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is methyl 2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxopyrrolidine-3-carboxylate
PubChem CID4738123
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Namemethyl 2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCNC1=O
InChIInChI=1S/C6H9NO3/c1-10-6(9)4-2-3-7-5(4)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyBFDDWABERUPPIN-UHFFFAOYSA-N
XLogP-0.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
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 methyl 2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 2-oxopyrrolidine-3-carboxylate (CID 4738123) is methyl 2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 2-oxopyrrolidine-3-carboxylate is COC(=O)C1CCNC1=O.
What is the InChIKey of methyl 2-oxopyrrolidine-3-carboxylate?
The InChIKey is BFDDWABERUPPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-7-5(4)8/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of methyl 2-oxopyrrolidine-3-carboxylate?
methyl 2-oxopyrrolidine-3-carboxylate has a molecular weight of 143.14 g/mol, XLogP of -0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4738123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).