6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C19H25NO6S — CID 119174479

IUPAC6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C19H25NO6S/c1-27(24,25)15-6-4-14(5-7-15)26-12-2-3-17(21)20-10-8-19(9-11-20)13-16(19)18(22)23/h4-7,16H,2-3,8-13H2,1H3,(H,22,23)
InChIKeyGBMPRGIDMMMXSW-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.96
Rot. Bonds7

About 6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174479) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is 6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174479
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Name6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C19H25NO6S/c1-27(24,25)15-6-4-14(5-7-15)26-12-2-3-17(21)20-10-8-19(9-11-20)13-16(19)18(22)23/h4-7,16H,2-3,8-13H2,1H3,(H,22,23)
InChIKeyGBMPRGIDMMMXSW-UHFFFAOYSA-N
XLogP1.96
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 125135098
6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174466
1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 94822355
1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119580785
6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174750
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride
CID 120807342
1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 122149188
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 119469736
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124689221
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124691614

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174479) is 6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CS(=O)(=O)c1ccc(OCCCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1.
What is the InChIKey of 6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is GBMPRGIDMMMXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-27(24,25)15-6-4-14(5-7-15)26-12-2-3-17(21)20-10-8-19(9-11-20)13-16(19)18(22)23/h4-7,16H,2-3,8-13H2,1H3,(H,22,23).
What are the key properties of 6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).