7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid

C10H17NO4S — CID 59333124

IUPAC7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CC(C(=O)O)C2
InChIInChI=1S/C10H17NO4S/c1-16(14,15)11-4-2-10(3-5-11)6-8(7-10)9(12)13/h8H,2-7H2,1H3,(H,12,13)
InChIKeyDHPPTVVNEMFGGV-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.52
Rot. Bonds2

About 7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid

7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 59333124) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid
PubChem CID59333124
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CC(C(=O)O)C2
InChIInChI=1S/C10H17NO4S/c1-16(14,15)11-4-2-10(3-5-11)6-8(7-10)9(12)13/h8H,2-7H2,1H3,(H,12,13)
InChIKeyDHPPTVVNEMFGGV-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid (CID 59333124) is 7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid is CS(=O)(=O)N1CCC2(CC1)CC(C(=O)O)C2.
What is the InChIKey of 7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is DHPPTVVNEMFGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-16(14,15)11-4-2-10(3-5-11)6-8(7-10)9(12)13/h8H,2-7H2,1H3,(H,12,13).
What are the key properties of 7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid?
7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 59333124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).