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

C12H13NO4 — CID 117014053

IUPAC1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
SMILESO=C1CC(O)CCN1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO4/c14-9-3-4-13(12(15)6-9)8-1-2-10-11(5-8)17-7-16-10/h1-2,5,9,14H,3-4,6-7H2
InChIKeyWLJUCYJEXULULG-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.90
Rot. Bonds1

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

1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one (PubChem CID 117014053) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
PubChem CID117014053
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
SMILESO=C1CC(O)CCN1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO4/c14-9-3-4-13(12(15)6-9)8-1-2-10-11(5-8)17-7-16-10/h1-2,5,9,14H,3-4,6-7H2
InChIKeyWLJUCYJEXULULG-UHFFFAOYSA-N
XLogP0.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
4-(1,3-benzodioxol-5-yl)morpholine-2,3-dione
CID 117005555
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione
CID 117026437
(4R)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-2-one
CID 30841472
1-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 55587841
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 16810037
1-(1,3-benzodioxol-5-yl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46588966
1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid
CID 82476080

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one (CID 117014053) is 1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one is O=C1CC(O)CCN1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one?
The InChIKey is WLJUCYJEXULULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-9-3-4-13(12(15)6-9)8-1-2-10-11(5-8)17-7-16-10/h1-2,5,9,14H,3-4,6-7H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one?
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one has a molecular weight of 235.24 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one is sourced from PubChem (CID 117014053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).