1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one

C13H15NO4 — CID 168664142

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1cccc2c1OCCO2
InChIInChI=1S/C13H15NO4/c15-8-9-6-12(16)14(7-9)10-2-1-3-11-13(10)18-5-4-17-11/h1-3,9,15H,4-8H2
InChIKeyHTYMREFDMGNVGI-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.80
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168664142) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168664142
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1cccc2c1OCCO2
InChIInChI=1S/C13H15NO4/c15-8-9-6-12(16)14(7-9)10-2-1-3-11-13(10)18-5-4-17-11/h1-3,9,15H,4-8H2
InChIKeyHTYMREFDMGNVGI-UHFFFAOYSA-N
XLogP0.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one
CID 168509517
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-ethenylpyrrolidin-2-one
CID 168686516
1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664145
1-(5-bromonaphthalen-1-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663904
1-[2-(2-hydroxyethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663882
1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 82017994
1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662057
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663752
4-(hydroxymethyl)-1-(2-methylsulfonylphenyl)pyrrolidin-2-one
CID 168662518
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzohydrazide
CID 168663727
1-(2-chloro-5-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663464
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672184

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168664142) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one is O=C1CC(CO)CN1c1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is HTYMREFDMGNVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-8-9-6-12(16)14(7-9)10-2-1-3-11-13(10)18-5-4-17-11/h1-3,9,15H,4-8H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 249.27 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168664142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).