methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate

C13H19NO5 — CID 102097966

IUPACmethyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate
SMILESC=CCC1CCC(COC(C)=O)N1C(=O)C(=O)OC
InChIInChI=1S/C13H19NO5/c1-4-5-10-6-7-11(8-19-9(2)15)14(10)12(16)13(17)18-3/h4,10-11H,1,5-8H2,2-3H3
InChIKeyGWRRFKJTNFLRHH-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.66
Rot. Bonds4

About methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate

methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate (PubChem CID 102097966) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate
PubChem CID102097966
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate
SMILESC=CCC1CCC(COC(C)=O)N1C(=O)C(=O)OC
InChIInChI=1S/C13H19NO5/c1-4-5-10-6-7-11(8-19-9(2)15)14(10)12(16)13(17)18-3/h4,10-11H,1,5-8H2,2-3H3
InChIKeyGWRRFKJTNFLRHH-UHFFFAOYSA-N
XLogP0.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate (CID 102097966) is methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate is C=CCC1CCC(COC(C)=O)N1C(=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate?
The InChIKey is GWRRFKJTNFLRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-4-5-10-6-7-11(8-19-9(2)15)14(10)12(16)13(17)18-3/h4,10-11H,1,5-8H2,2-3H3.
What are the key properties of methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate?
methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate has a molecular weight of 269.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(acetyloxymethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 102097966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).