3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid

C13H23NO4S — CID 122069256

IUPAC3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)CC12CCC(CC1)CC2
InChIInChI=1S/C13H23NO4S/c1-14(9-5-12(15)16)19(17,18)10-13-6-2-11(3-7-13)4-8-13/h11H,2-10H2,1H3,(H,15,16)
InChIKeyMCBQBCJSMKUXPV-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.69
Rot. Bonds6

About 3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid

3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid (PubChem CID 122069256) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid
PubChem CID122069256
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)CC12CCC(CC1)CC2
InChIInChI=1S/C13H23NO4S/c1-14(9-5-12(15)16)19(17,18)10-13-6-2-11(3-7-13)4-8-13/h11H,2-10H2,1H3,(H,15,16)
InChIKeyMCBQBCJSMKUXPV-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid (CID 122069256) is 3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)CC12CCC(CC1)CC2.
What is the InChIKey of 3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid?
The InChIKey is MCBQBCJSMKUXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-14(9-5-12(15)16)19(17,18)10-13-6-2-11(3-7-13)4-8-13/h11H,2-10H2,1H3,(H,15,16).
What are the key properties of 3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid?
3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid has a molecular weight of 289.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bicyclo[2.2.2]octanylmethylsulfonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 122069256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).