2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid

C9H15NO4S — CID 131219470

IUPAC2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1C2CCC1CC2
InChIInChI=1S/C9H15NO4S/c1-6(9(11)12)15(13,14)10-7-2-3-8(10)5-4-7/h6-8H,2-5H2,1H3,(H,11,12)
InChIKeyPHFURXJKIIYZND-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.42
Rot. Bonds3

About 2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid

2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid (PubChem CID 131219470) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid
PubChem CID131219470
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1C2CCC1CC2
InChIInChI=1S/C9H15NO4S/c1-6(9(11)12)15(13,14)10-7-2-3-8(10)5-4-7/h6-8H,2-5H2,1H3,(H,11,12)
InChIKeyPHFURXJKIIYZND-UHFFFAOYSA-N
XLogP0.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
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2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid
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2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid
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2-(4-carbamoylpiperidin-1-yl)sulfonylpropanoic acid
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2-(azocan-1-ylsulfonyl)propanoic acid
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2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propanoic acid
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2-(2-ethylazepan-1-yl)sulfonylpropanoic acid
CID 104689170
2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid
CID 54947608
2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid?
The IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid (CID 131219470) is 2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid?
The canonical SMILES for 2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)N1C2CCC1CC2.
What is the InChIKey of 2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid?
The InChIKey is PHFURXJKIIYZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-6(9(11)12)15(13,14)10-7-2-3-8(10)5-4-7/h6-8H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid?
2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid has a molecular weight of 233.29 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)propanoic acid is sourced from PubChem (CID 131219470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).