4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid

C12H16F2N2O5S — CID 89410672

IUPAC4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid
SMILESNCC(NC(=O)C1CC2C=CC1C2)C(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2N2O5S/c13-12(14,22(19,20)21)10(17)9(5-15)16-11(18)8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5,15H2,(H,16,18)(H,19,20,21)
InChIKeyVFOLPAGOPRZGRU-UHFFFAOYSA-N
MW338.33 g/mol
LogP-0.31
Rot. Bonds6

About 4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid

4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid (PubChem CID 89410672) has the molecular formula C12H16F2N2O5S and a molecular weight of 338.33 g/mol. Its IUPAC name is 4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid
PubChem CID89410672
Molecular FormulaC12H16F2N2O5S
Molecular Weight338.33 g/mol
Exact Mass338.07
IUPAC Name4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid
SMILESNCC(NC(=O)C1CC2C=CC1C2)C(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2N2O5S/c13-12(14,22(19,20)21)10(17)9(5-15)16-11(18)8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5,15H2,(H,16,18)(H,19,20,21)
InChIKeyVFOLPAGOPRZGRU-UHFFFAOYSA-N
XLogP-0.31
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid?
The IUPAC name of 4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid (CID 89410672) is 4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid is NCC(NC(=O)C1CC2C=CC1C2)C(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid?
The InChIKey is VFOLPAGOPRZGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O5S/c13-12(14,22(19,20)21)10(17)9(5-15)16-11(18)8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5,15H2,(H,16,18)(H,19,20,21).
What are the key properties of 4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid?
4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid has a molecular weight of 338.33 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-1,1-difluoro-2-oxobutane-1-sulfonic acid is sourced from PubChem (CID 89410672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).