2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid

C9H13F2NO4S — CID 151948540

IUPAC2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCC2(CC1)C(C(=O)O)C2(F)F
InChIInChI=1S/C9H13F2NO4S/c1-17(15,16)12-4-2-8(3-5-12)6(7(13)14)9(8,10)11/h6H,2-5H2,1H3,(H,13,14)
InChIKeyTWDPUKSNUFACJO-UHFFFAOYSA-N
MW269.27 g/mol
LogP0.38
Rot. Bonds2

About 2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid

2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid (PubChem CID 151948540) has the molecular formula C9H13F2NO4S and a molecular weight of 269.27 g/mol. Its IUPAC name is 2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid
PubChem CID151948540
Molecular FormulaC9H13F2NO4S
Molecular Weight269.27 g/mol
Exact Mass269.05
IUPAC Name2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCC2(CC1)C(C(=O)O)C2(F)F
InChIInChI=1S/C9H13F2NO4S/c1-17(15,16)12-4-2-8(3-5-12)6(7(13)14)9(8,10)11/h6H,2-5H2,1H3,(H,13,14)
InChIKeyTWDPUKSNUFACJO-UHFFFAOYSA-N
XLogP0.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Cyclopropylmethyl)-1-[(3,3,3-trifluoropropyl)sulfonyl]-3-piperidinecarboxylic acid
CID 72848248
methyl (2S)-6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 129349146
4,4-Difluoro-6-sulfamoyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 151353662
(R)-2,2-Difluoro-6-sulfamoyl-6-azaspiro[2.5]octane-1-carboxylic acid
CID 155255936
2,2-Difluoro-6-sulfamoyl-6-azaspiro[2.5]octane-1-carboxylic acid
CID 155255951
(1S)-2,2-difluoro-6-sulfamoyl-6-azaspiro[2.5]octane-1-carboxylic acid
CID 155256106
6-Aminosulfanyl-2,2-difluoro-6-azaspiro[2.5]octane-1-carboxylic acid
CID 155259941
(1S)-2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid
CID 156133203
4-Fluoro-6-sulfamoyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 156147833
(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 176391669
1-(Difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165693
1-(Difluoromethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
CID 55166462

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid?
The IUPAC name of 2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid (CID 151948540) is 2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid?
The canonical SMILES for 2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid is CS(=O)(=O)N1CCC2(CC1)C(C(=O)O)C2(F)F.
What is the InChIKey of 2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid?
The InChIKey is TWDPUKSNUFACJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO4S/c1-17(15,16)12-4-2-8(3-5-12)6(7(13)14)9(8,10)11/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid?
2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid has a molecular weight of 269.27 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octane-1-carboxylic acid is sourced from PubChem (CID 151948540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).