4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one

C13H15NO5 — CID 117008957

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
SMILESO=C1COC(CO)CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c15-6-10-5-14(13(16)7-17-10)4-9-1-2-11-12(3-9)19-8-18-11/h1-3,10,15H,4-8H2
InChIKeyDSPJHVBAXNXRPO-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.14
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one

4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one (PubChem CID 117008957) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
PubChem CID117008957
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
SMILESO=C1COC(CO)CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c15-6-10-5-14(13(16)7-17-10)4-9-1-2-11-12(3-9)19-8-18-11/h1-3,10,15H,4-8H2
InChIKeyDSPJHVBAXNXRPO-UHFFFAOYSA-N
XLogP0.14
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663160
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 131650298
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 23935026
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709473
(4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742833
4-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992
7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
CID 11849964
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one (CID 117008957) is 4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one is O=C1COC(CO)CN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one?
The InChIKey is DSPJHVBAXNXRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-6-10-5-14(13(16)7-17-10)4-9-1-2-11-12(3-9)19-8-18-11/h1-3,10,15H,4-8H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one?
4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one has a molecular weight of 265.26 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one is sourced from PubChem (CID 117008957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).