6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C18H21NO5 — CID 119174732

IUPAC6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)Cc1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C18H21NO5/c20-16(10-12-1-2-14-15(9-12)24-8-7-23-14)19-5-3-18(4-6-19)11-13(18)17(21)22/h1-2,9,13H,3-8,10-11H2,(H,21,22)
InChIKeyUWRPRWIVGQTEIQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.71
Rot. Bonds3

About 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174732) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174732
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)Cc1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C18H21NO5/c20-16(10-12-1-2-14-15(9-12)24-8-7-23-14)19-5-3-18(4-6-19)11-13(18)17(21)22/h1-2,9,13H,3-8,10-11H2,(H,21,22)
InChIKeyUWRPRWIVGQTEIQ-UHFFFAOYSA-N
XLogP1.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

6-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175564
6-[2-(1,3-benzodioxol-5-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 45178295
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514702
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72863629
(2R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26324463
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 120806812
6-[2-(5-methylthiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175152
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 30147887
6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175386
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174732) is 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)Cc1ccc3c(c1)OCCO3)CC2.
What is the InChIKey of 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is UWRPRWIVGQTEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c20-16(10-12-1-2-14-15(9-12)24-8-7-23-14)19-5-3-18(4-6-19)11-13(18)17(21)22/h1-2,9,13H,3-8,10-11H2,(H,21,22).
What are the key properties of 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).