7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane

C14H17NO3 — CID 46889877

IUPAC7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane
SMILESc1cc2c(cc1CN1CCC3(COC3)C1)OCO2
InChIInChI=1S/C14H17NO3/c1-2-12-13(18-10-17-12)5-11(1)6-15-4-3-14(7-15)8-16-9-14/h1-2,5H,3-4,6-10H2
InChIKeyHAJGXHSXNVUZJG-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.64
Rot. Bonds2

About 7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane

7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane (PubChem CID 46889877) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane
PubChem CID46889877
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane
SMILESc1cc2c(cc1CN1CCC3(COC3)C1)OCO2
InChIInChI=1S/C14H17NO3/c1-2-12-13(18-10-17-12)5-11(1)6-15-4-3-14(7-15)8-16-9-14/h1-2,5H,3-4,6-10H2
InChIKeyHAJGXHSXNVUZJG-UHFFFAOYSA-N
XLogP1.64
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(1,3-benzodioxol-5-ylmethyl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 131657936
2-[[(5R)-2-(1,3-benzodioxol-5-ylmethyl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 97482790
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 97417981
2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 167310060
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-ylmethyl)-2,7-diazaspiro[4.4]nonan-8-one
CID 128550324
(3R)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450720
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450721
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95891558
(3R)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95891557
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane?
The IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane (CID 46889877) is 7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane.
What is the SMILES notation for 7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane?
The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane is c1cc2c(cc1CN1CCC3(COC3)C1)OCO2.
What is the InChIKey of 7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane?
The InChIKey is HAJGXHSXNVUZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-12-13(18-10-17-12)5-11(1)6-15-4-3-14(7-15)8-16-9-14/h1-2,5H,3-4,6-10H2.
What are the key properties of 7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane?
7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane has a molecular weight of 247.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane is sourced from PubChem (CID 46889877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).