3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one

C17H21NO5 — CID 68532039

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCC(CO)CC2)CN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO5/c19-10-12-3-5-17(6-4-12)11-18(16(20)23-17)13-1-2-14-15(9-13)22-8-7-21-14/h1-2,9,12,19H,3-8,10-11H2
InChIKeyNOVUQHGKLBRPRU-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.34
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 68532039) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID68532039
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCC(CO)CC2)CN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO5/c19-10-12-3-5-17(6-4-12)11-18(16(20)23-17)13-1-2-14-15(9-13)22-8-7-21-14/h1-2,9,12,19H,3-8,10-11H2
InChIKeyNOVUQHGKLBRPRU-UHFFFAOYSA-N
XLogP2.34
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 66736976
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 168689188
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one
CID 117026793
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(oxiran-2-yl)-1,3-oxazolidin-2-one
CID 87130204
2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide
CID 152760313
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(1R,2R,6S,7R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309432
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
CID 97201372
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylpiperazine-2,5-dione
CID 64957687
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013245
(1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11903024
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 131656549

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one (CID 68532039) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one is O=C1OC2(CCC(CO)CC2)CN1c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is NOVUQHGKLBRPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c19-10-12-3-5-17(6-4-12)11-18(16(20)23-17)13-1-2-14-15(9-13)22-8-7-21-14/h1-2,9,12,19H,3-8,10-11H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 319.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 68532039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).