(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane

C18H25NO4 — CID 97417981

IUPAC(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
SMILESCOC[C@@H]1CC2(CCN(Cc3ccc4c(c3)OCO4)CC2)CO1
InChIInChI=1S/C18H25NO4/c1-20-11-15-9-18(12-21-15)4-6-19(7-5-18)10-14-2-3-16-17(8-14)23-13-22-16/h2-3,8,15H,4-7,9-13H2,1H3/t15-/m0/s1
InChIKeyXGXQWJWPKLNGNR-HNNXBMFYSA-N
MW319.40 g/mol
LogP2.43
Rot. Bonds4

About (3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane

(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane (PubChem CID 97417981) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
PubChem CID97417981
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
SMILESCOC[C@@H]1CC2(CCN(Cc3ccc4c(c3)OCO4)CC2)CO1
InChIInChI=1S/C18H25NO4/c1-20-11-15-9-18(12-21-15)4-6-19(7-5-18)10-14-2-3-16-17(8-14)23-13-22-16/h2-3,8,15H,4-7,9-13H2,1H3/t15-/m0/s1
InChIKeyXGXQWJWPKLNGNR-HNNXBMFYSA-N
XLogP2.43
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418077
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450721
(3S)-3-(methoxymethyl)-8-[(2-methoxyphenyl)methyl]-2-oxa-8-azaspiro[4.5]decane
CID 97418031
(3R)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450720
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane
CID 46889877
(8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane
CID 124814715
1-[3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenyl)ethanone
CID 131660419
(4R,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97487085
(4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97487490
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
(2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125159900

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane (CID 97417981) is (3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane is COC[C@@H]1CC2(CCN(Cc3ccc4c(c3)OCO4)CC2)CO1.
What is the InChIKey of (3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is XGXQWJWPKLNGNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-20-11-15-9-18(12-21-15)4-6-19(7-5-18)10-14-2-3-16-17(8-14)23-13-22-16/h2-3,8,15H,4-7,9-13H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane?
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 319.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97417981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).