6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C18H23NO3S — CID 119174371

IUPAC6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(C)c(SCC(=O)N2CCC3(CC2)CC3C(=O)O)c1
InChIInChI=1S/C18H23NO3S/c1-12-3-4-13(2)15(9-12)23-11-16(20)19-7-5-18(6-8-19)10-14(18)17(21)22/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,21,22)
InChIKeyMASTUNGDFZBXKM-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.11
Rot. Bonds4

About 6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174371) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174371
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(C)c(SCC(=O)N2CCC3(CC2)CC3C(=O)O)c1
InChIInChI=1S/C18H23NO3S/c1-12-3-4-13(2)15(9-12)23-11-16(20)19-7-5-18(6-8-19)10-14(18)17(21)22/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,21,22)
InChIKeyMASTUNGDFZBXKM-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727076
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873
6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514656
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
CID 119624562
6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175164
(2S)-6-propanoyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 174002395
6-[2-(5-methylthiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175152
2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403143
6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514843
(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469820
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 39700740

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174371) is 6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1ccc(C)c(SCC(=O)N2CCC3(CC2)CC3C(=O)O)c1.
What is the InChIKey of 6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is MASTUNGDFZBXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-12-3-4-13(2)15(9-12)23-11-16(20)19-7-5-18(6-8-19)10-14(18)17(21)22/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,21,22).
What are the key properties of 6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 333.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).