2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid

C12H19NO5S — CID 4547715

IUPAC2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCC(=O)O)C(=O)C2
InChIInChI=1S/C12H19NO5S/c1-11(2)8-3-4-12(11,9(14)5-8)7-19(17,18)13-6-10(15)16/h8,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyJNKOVTPLRDNBMZ-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.39
Rot. Bonds5

About 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid (PubChem CID 4547715) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid
PubChem CID4547715
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCC(=O)O)C(=O)C2
InChIInChI=1S/C12H19NO5S/c1-11(2)8-3-4-12(11,9(14)5-8)7-19(17,18)13-6-10(15)16/h8,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyJNKOVTPLRDNBMZ-UHFFFAOYSA-N
XLogP0.39
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid?
The IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid (CID 4547715) is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid?
The canonical SMILES for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid is CC1(C)C2CCC1(CS(=O)(=O)NCC(=O)O)C(=O)C2.
What is the InChIKey of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid?
The InChIKey is JNKOVTPLRDNBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-11(2)8-3-4-12(11,9(14)5-8)7-19(17,18)13-6-10(15)16/h8,13H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid?
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid has a molecular weight of 289.35 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]acetic acid is sourced from PubChem (CID 4547715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).