8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H22N2O5 — CID 72863629

IUPAC8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CN1
InChIInChI=1S/C18H22N2O5/c21-16(8-12-1-2-14-15(7-12)25-11-24-14)20-5-3-18(4-6-20)9-13(17(22)23)19-10-18/h1-2,7,13,19H,3-6,8-11H2,(H,22,23)
InChIKeyHIRYHEYFWHIBPC-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.01
Rot. Bonds3

About 8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 72863629) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID72863629
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CN1
InChIInChI=1S/C18H22N2O5/c21-16(8-12-1-2-14-15(7-12)25-11-24-14)20-5-3-18(4-6-20)9-13(17(22)23)19-10-18/h1-2,7,13,19H,3-6,8-11H2,(H,22,23)
InChIKeyHIRYHEYFWHIBPC-UHFFFAOYSA-N
XLogP1.01
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174732
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418077
6-[2-(1,3-benzodioxol-5-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 45178295
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypiperidin-4-yl]acetate
CID 21300891
(5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95721951
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 95729712
2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 56884508
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131658692

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 72863629) is 8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1CC2(CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CN1.
What is the InChIKey of 8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is HIRYHEYFWHIBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c21-16(8-12-1-2-14-15(7-12)25-11-24-14)20-5-3-18(4-6-20)9-13(17(22)23)19-10-18/h1-2,7,13,19H,3-6,8-11H2,(H,22,23).
What are the key properties of 8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 72863629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).