methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate

C12H19NO4 — CID 14815852

IUPACmethyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CCC(COC(C)=O)N1C(=O)OC
InChIInChI=1S/C12H19NO4/c1-4-5-10-6-7-11(8-17-9(2)14)13(10)12(15)16-3/h4,10-11H,1,5-8H2,2-3H3
InChIKeyKQTBDJHNTYTKNL-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.73
Rot. Bonds4

About methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate

methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 14815852) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID14815852
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CCC(COC(C)=O)N1C(=O)OC
InChIInChI=1S/C12H19NO4/c1-4-5-10-6-7-11(8-17-9(2)14)13(10)12(15)16-3/h4,10-11H,1,5-8H2,2-3H3
InChIKeyKQTBDJHNTYTKNL-UHFFFAOYSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate (CID 14815852) is methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1CCC(COC(C)=O)N1C(=O)OC.
What is the InChIKey of methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is KQTBDJHNTYTKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-5-10-6-7-11(8-17-9(2)14)13(10)12(15)16-3/h4,10-11H,1,5-8H2,2-3H3.
What are the key properties of methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate?
methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 14815852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).