2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone

C17H21NO5 — CID 97419807

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCO[C@@H]1CO[C@@]2(CCN(C(=O)Cc3ccc4c(c3)OCO4)C2)C1
InChIInChI=1S/C17H21NO5/c1-20-13-8-17(23-9-13)4-5-18(10-17)16(19)7-12-2-3-14-15(6-12)22-11-21-14/h2-3,6,13H,4-5,7-11H2,1H3/t13-,17-/m0/s1
InChIKeyGKMQCYGTWPALSD-GUYCJALGSA-N
MW319.36 g/mol
LogP1.36
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone (PubChem CID 97419807) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
PubChem CID97419807
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCO[C@@H]1CO[C@@]2(CCN(C(=O)Cc3ccc4c(c3)OCO4)C2)C1
InChIInChI=1S/C17H21NO5/c1-20-13-8-17(23-9-13)4-5-18(10-17)16(19)7-12-2-3-14-15(6-12)22-11-21-14/h2-3,6,13H,4-5,7-11H2,1H3/t13-,17-/m0/s1
InChIKeyGKMQCYGTWPALSD-GUYCJALGSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450721
(3R)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450720
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418077
2-phenyl-1-[(3S,5R)-3-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97394324
2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131658692
2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 56884508
2-(4-fluoro-2-methylphenyl)-1-[(3S)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477001
2-(4-fluoro-2-methylphenyl)-1-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477002
N-methyl-2-[[(3R,5R)-7-(2-phenylacetyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide
CID 97394281
2-(3-fluorophenyl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 91917976
3-(2-chlorophenyl)-1-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-1-one
CID 97476919
(2,4-dimethoxyphenyl)-[(3R,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 155876839

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone (CID 97419807) is 2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone is CO[C@@H]1CO[C@@]2(CCN(C(=O)Cc3ccc4c(c3)OCO4)C2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The InChIKey is GKMQCYGTWPALSD-GUYCJALGSA-N. The full InChI is InChI=1S/C17H21NO5/c1-20-13-8-17(23-9-13)4-5-18(10-17)16(19)7-12-2-3-14-15(6-12)22-11-21-14/h2-3,6,13H,4-5,7-11H2,1H3/t13-,17-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone has a molecular weight of 319.36 g/mol, XLogP of 1.36, 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-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone is sourced from PubChem (CID 97419807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).