4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one

C12H14N2O3 — CID 117022552

IUPAC4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one
SMILESCC1C(N)CC(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O3/c1-7-9(13)5-12(15)14(7)8-2-3-10-11(4-8)17-6-16-10/h2-4,7,9H,5-6,13H2,1H3
InChIKeyDTMWTJLKVUFWGW-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.87
Rot. Bonds1

About 4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one

4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one (PubChem CID 117022552) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one
PubChem CID117022552
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one
SMILESCC1C(N)CC(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O3/c1-7-9(13)5-12(15)14(7)8-2-3-10-11(4-8)17-6-16-10/h2-4,7,9H,5-6,13H2,1H3
InChIKeyDTMWTJLKVUFWGW-UHFFFAOYSA-N
XLogP0.87
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021935
6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione
CID 45041096
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
3-amino-1-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)azetidin-2-one
CID 102536959
4-amino-5-methyl-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 117022534
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
CID 117014053
(3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one
CID 124503716
(3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one
CID 124503706
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 27523171
1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one
CID 24716105
1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione
CID 117026437
(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one
CID 124503589

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one?
The IUPAC name of 4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one (CID 117022552) is 4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one.
What is the SMILES notation for 4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one?
The canonical SMILES for 4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one is CC1C(N)CC(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one?
The InChIKey is DTMWTJLKVUFWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-9(13)5-12(15)14(7)8-2-3-10-11(4-8)17-6-16-10/h2-4,7,9H,5-6,13H2,1H3.
What are the key properties of 4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one?
4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one has a molecular weight of 234.25 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one is sourced from PubChem (CID 117022552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).