6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C17H21NO4 — CID 119175460

IUPAC6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCOc1cccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1
InChIInChI=1S/C17H21NO4/c1-2-22-13-5-3-4-12(10-13)15(19)18-8-6-17(7-9-18)11-14(17)16(20)21/h3-5,10,14H,2,6-9,11H2,1H3,(H,20,21)
InChIKeySVSSUKKEDWMSLS-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.41
Rot. Bonds4

About 6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175460) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175460
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCOc1cccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1
InChIInChI=1S/C17H21NO4/c1-2-22-13-5-3-4-12(10-13)15(19)18-8-6-17(7-9-18)11-14(17)16(20)21/h3-5,10,14H,2,6-9,11H2,1H3,(H,20,21)
InChIKeySVSSUKKEDWMSLS-UHFFFAOYSA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174556
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514575
1-(3-ethoxybenzoyl)piperidine-3-carboxylic acid
CID 54794301
(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484
6-(3-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174572
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495905
6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137379
(3-ethoxyphenyl)-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155843572
6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174466
(3-ethoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249640
6-[3-(cyclopropanecarbonylamino)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136539

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175460) is 6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is CCOc1cccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1.
What is the InChIKey of 6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is SVSSUKKEDWMSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-22-13-5-3-4-12(10-13)15(19)18-8-6-17(7-9-18)11-14(17)16(20)21/h3-5,10,14H,2,6-9,11H2,1H3,(H,20,21).
What are the key properties of 6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).