5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one

C13H16N2O3 — CID 60727716

IUPAC5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNCc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C13H16N2O3/c16-13-4-2-10(15-13)7-14-6-9-1-3-11-12(5-9)18-8-17-11/h1,3,5,10,14H,2,4,6-8H2,(H,15,16)
InChIKeyFJARBLJEFNTCBP-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.78
Rot. Bonds4

About 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one (PubChem CID 60727716) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
PubChem CID60727716
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNCc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C13H16N2O3/c16-13-4-2-10(15-13)7-14-6-9-1-3-11-12(5-9)18-8-17-11/h1,3,5,10,14H,2,4,6-8H2,(H,15,16)
InChIKeyFJARBLJEFNTCBP-UHFFFAOYSA-N
XLogP0.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(3,4-dimethoxyphenyl)methylamino]methyl]pyrrolidin-2-one
CID 60727440
5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]pyrrolidin-2-one
CID 60727360
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide
CID 78211627
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 98130164
5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 107342374
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanamine
CID 83960579
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one (CID 60727716) is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one is O=C1CCC(CNCc2ccc3c(c2)OCO3)N1.
What is the InChIKey of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one?
The InChIKey is FJARBLJEFNTCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-13-4-2-10(15-13)7-14-6-9-1-3-11-12(5-9)18-8-17-11/h1,3,5,10,14H,2,4,6-8H2,(H,15,16).
What are the key properties of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one?
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one has a molecular weight of 248.28 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 60727716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).