2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one

C13H21NO3 — CID 70658479

IUPAC2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=CCC(C(=O)N1CCCC1)C1(C)OCCO1
InChIInChI=1S/C13H21NO3/c1-3-6-11(13(2)16-9-10-17-13)12(15)14-7-4-5-8-14/h3,11H,1,4-10H2,2H3
InChIKeyBKIQPXJYJPAOBK-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.56
Rot. Bonds4

About 2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one

2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one (PubChem CID 70658479) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one
PubChem CID70658479
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=CCC(C(=O)N1CCCC1)C1(C)OCCO1
InChIInChI=1S/C13H21NO3/c1-3-6-11(13(2)16-9-10-17-13)12(15)14-7-4-5-8-14/h3,11H,1,4-10H2,2H3
InChIKeyBKIQPXJYJPAOBK-UHFFFAOYSA-N
XLogP1.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one?
The IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one (CID 70658479) is 2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one.
What is the SMILES notation for 2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one?
The canonical SMILES for 2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one is C=CCC(C(=O)N1CCCC1)C1(C)OCCO1.
What is the InChIKey of 2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one?
The InChIKey is BKIQPXJYJPAOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-6-11(13(2)16-9-10-17-13)12(15)14-7-4-5-8-14/h3,11H,1,4-10H2,2H3.
What are the key properties of 2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one?
2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one has a molecular weight of 239.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxolan-2-yl)-1-pyrrolidin-1-ylpent-4-en-1-one is sourced from PubChem (CID 70658479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).