3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C14H25NO4S — CID 104936314

IUPAC3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)CCS(=O)(=O)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C14H25NO4S/c1-14(2,3)6-7-20(18,19)15-12-10-5-4-9(8-10)11(12)13(16)17/h9-12,15H,4-8H2,1-3H3,(H,16,17)
InChIKeyNGPXNXFKJXEZNS-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.84
Rot. Bonds5

About 3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 104936314) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID104936314
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)CCS(=O)(=O)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C14H25NO4S/c1-14(2,3)6-7-20(18,19)15-12-10-5-4-9(8-10)11(12)13(16)17/h9-12,15H,4-8H2,1-3H3,(H,16,17)
InChIKeyNGPXNXFKJXEZNS-UHFFFAOYSA-N
XLogP1.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Trifluoromethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64376592
3-(Difluoromethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64378132
3-(4,4,4-Trifluorobutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 83047770
Methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 56806260
3-(Methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate
CID 171730365
4-[(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]butanoic acid
CID 43361932
3-(3-Methylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64376593
3-[(2-Ethoxy-2-oxoethyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64376594
3-(2-Ethylsulfonylethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64376625
3-(3-Methylsulfonylpropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64376627
3-(Propylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64376786
3-(Dimethylsulfamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64376978

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 104936314) is 3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)CCS(=O)(=O)NC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NGPXNXFKJXEZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-14(2,3)6-7-20(18,19)15-12-10-5-4-9(8-10)11(12)13(16)17/h9-12,15H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 303.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 104936314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).