2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone

C19H25NO5 — CID 97418077

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESCOC[C@@H]1CC2(CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CO1
InChIInChI=1S/C19H25NO5/c1-22-11-15-10-19(12-23-15)4-6-20(7-5-19)18(21)9-14-2-3-16-17(8-14)25-13-24-16/h2-3,8,15H,4-7,9-13H2,1H3/t15-/m0/s1
InChIKeyQMYJUPAVKJZIER-HNNXBMFYSA-N
MW347.41 g/mol
LogP2.00
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone (PubChem CID 97418077) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
PubChem CID97418077
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESCOC[C@@H]1CC2(CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CO1
InChIInChI=1S/C19H25NO5/c1-22-11-15-10-19(12-23-15)4-6-20(7-5-19)18(21)9-14-2-3-16-17(8-14)25-13-24-16/h2-3,8,15H,4-7,9-13H2,1H3/t15-/m0/s1
InChIKeyQMYJUPAVKJZIER-HNNXBMFYSA-N
XLogP2.00
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenyl)ethanone
CID 131660419
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 97417981
2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131658692
1-[(3R)-3-(ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
CID 97418104
2-(4-fluorophenoxy)-1-[3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 131651656
2-(2,3-dihydro-1H-inden-2-yl)-1-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418076
2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97419807
1-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-methylsulfonylethanone
CID 97485383
8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72863629
2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 155875113
2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 95729712
(2-fluorophenyl)-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418003

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone (CID 97418077) is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone is COC[C@@H]1CC2(CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CO1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is QMYJUPAVKJZIER-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-22-11-15-10-19(12-23-15)4-6-20(7-5-19)18(21)9-14-2-3-16-17(8-14)25-13-24-16/h2-3,8,15H,4-7,9-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 347.41 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 97418077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).