methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane

C12H21NO4 — CID 70179871

IUPACmethyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane
SMILESC=CCOCCC.COC(=O)C1CNC(=O)C1
InChIInChI=1S/C6H9NO3.C6H12O/c1-10-6(9)4-2-5(8)7-3-4;1-3-5-7-6-4-2/h4H,2-3H2,1H3,(H,7,8);3H,1,4-6H2,2H3
InChIKeyCBHMWJNFPQPRNJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.89
Rot. Bonds5

About methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane

methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane (PubChem CID 70179871) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane.

Molecular Properties

Compound Namemethyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane
PubChem CID70179871
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane
SMILESC=CCOCCC.COC(=O)C1CNC(=O)C1
InChIInChI=1S/C6H9NO3.C6H12O/c1-10-6(9)4-2-5(8)7-3-4;1-3-5-7-6-4-2/h4H,2-3H2,1H3,(H,7,8);3H,1,4-6H2,2H3
InChIKeyCBHMWJNFPQPRNJ-UHFFFAOYSA-N
XLogP0.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane?
The IUPAC name of methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane (CID 70179871) is methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane.
What is the SMILES notation for methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane?
The canonical SMILES for methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane is C=CCOCCC.COC(=O)C1CNC(=O)C1.
What is the InChIKey of methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane?
The InChIKey is CBHMWJNFPQPRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3.C6H12O/c1-10-6(9)4-2-5(8)7-3-4;1-3-5-7-6-4-2/h4H,2-3H2,1H3,(H,7,8);3H,1,4-6H2,2H3.
What are the key properties of methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane?
methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane has a molecular weight of 243.30 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxopyrrolidine-3-carboxylate;1-prop-2-enoxypropane is sourced from PubChem (CID 70179871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).