4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one

C13H16N2O3 — CID 82159571

IUPAC4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
SMILESNC1CC(=O)N(CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H16N2O3/c14-10-6-13(16)15(7-10)4-3-9-1-2-11-12(5-9)18-8-17-11/h1-2,5,10H,3-4,6-8,14H2
InChIKeyPDCDSSOQILKKIG-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.52
Rot. Bonds3

About 4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one

4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one (PubChem CID 82159571) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
PubChem CID82159571
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
SMILESNC1CC(=O)N(CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H16N2O3/c14-10-6-13(16)15(7-10)4-3-9-1-2-11-12(5-9)18-8-17-11/h1-2,5,10H,3-4,6-8,14H2
InChIKeyPDCDSSOQILKKIG-UHFFFAOYSA-N
XLogP0.52
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676468
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51190222
4-(aminomethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-2-one
CID 83552164
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one
CID 171342889
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 17081613
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712077
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane
CID 68972233
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-3-amine
CID 43315124

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one (CID 82159571) is 4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one is NC1CC(=O)N(CCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one?
The InChIKey is PDCDSSOQILKKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-10-6-13(16)15(7-10)4-3-9-1-2-11-12(5-9)18-8-17-11/h1-2,5,10H,3-4,6-8,14H2.
What are the key properties of 4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one?
4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one has a molecular weight of 248.28 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 82159571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).