2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone

C17H21NO5 — CID 97120746

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
SMILESO=C(COc1ccc2c(c1)OCO2)N1CCC[C@]2(CCOC2)C1
InChIInChI=1S/C17H21NO5/c19-16(18-6-1-4-17(10-18)5-7-20-11-17)9-21-13-2-3-14-15(8-13)23-12-22-14/h2-3,8H,1,4-7,9-12H2/t17-/m0/s1
InChIKeyVKWJAZSDIZCOFF-KRWDZBQOSA-N
MW319.36 g/mol
LogP1.82
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone

2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone (PubChem CID 97120746) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
PubChem CID97120746
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
SMILESO=C(COc1ccc2c(c1)OCO2)N1CCC[C@]2(CCOC2)C1
InChIInChI=1S/C17H21NO5/c19-16(18-6-1-4-17(10-18)5-7-20-11-17)9-21-13-2-3-14-15(8-13)23-12-22-14/h2-3,8H,1,4-7,9-12H2/t17-/m0/s1
InChIKeyVKWJAZSDIZCOFF-KRWDZBQOSA-N
XLogP1.82
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 99697772
2-(3,5-dimethylphenoxy)-1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone
CID 71854849
4-[4-[2-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethoxy]phenyl]butan-2-one
CID 126779268
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97129702
2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97125075
2-(1,3-benzodioxol-5-yloxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 17310233
1-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 97145730
1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 46960370
1-(4-fluorophenyl)-4-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]butane-1,4-dione
CID 97151104
2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-1-morpholin-4-ylethanone
CID 63096969
N,2-bis(1,3-benzodioxol-5-yloxy)acetamide
CID 158353921

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone (CID 97120746) is 2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone is O=C(COc1ccc2c(c1)OCO2)N1CCC[C@]2(CCOC2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The InChIKey is VKWJAZSDIZCOFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21NO5/c19-16(18-6-1-4-17(10-18)5-7-20-11-17)9-21-13-2-3-14-15(8-13)23-12-22-14/h2-3,8H,1,4-7,9-12H2/t17-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
2-(1,3-benzodioxol-5-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone has a molecular weight of 319.36 g/mol, XLogP of 1.82, 3 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-yloxy)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone is sourced from PubChem (CID 97120746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).