2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid

C13H23NO4S — CID 61454307

IUPAC2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C13H23NO4S/c1-8(11(15)16)19(17,18)14-10-7-9-5-6-13(10,4)12(9,2)3/h8-10,14H,5-7H2,1-4H3,(H,15,16)
InChIKeyFSLJKZNKGYIEQL-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.59
Rot. Bonds4

About 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid

2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid (PubChem CID 61454307) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid
PubChem CID61454307
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C13H23NO4S/c1-8(11(15)16)19(17,18)14-10-7-9-5-6-13(10,4)12(9,2)3/h8-10,14H,5-7H2,1-4H3,(H,15,16)
InChIKeyFSLJKZNKGYIEQL-UHFFFAOYSA-N
XLogP1.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid (CID 61454307) is 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)NC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid?
The InChIKey is FSLJKZNKGYIEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-8(11(15)16)19(17,18)14-10-7-9-5-6-13(10,4)12(9,2)3/h8-10,14H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid?
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid has a molecular weight of 289.40 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 61454307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).