2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid

C9H14FNO4S — CID 89458060

IUPAC2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid
SMILESO=C(NC1CC2CCC1C2)C(F)S(=O)(=O)O
InChIInChI=1S/C9H14FNO4S/c10-8(16(13,14)15)9(12)11-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2,(H,11,12)(H,13,14,15)
InChIKeyACVMEEDDCVZVOS-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.47
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid

2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid (PubChem CID 89458060) has the molecular formula C9H14FNO4S and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid
PubChem CID89458060
Molecular FormulaC9H14FNO4S
Molecular Weight251.28 g/mol
Exact Mass251.06
IUPAC Name2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid
SMILESO=C(NC1CC2CCC1C2)C(F)S(=O)(=O)O
InChIInChI=1S/C9H14FNO4S/c10-8(16(13,14)15)9(12)11-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2,(H,11,12)(H,13,14,15)
InChIKeyACVMEEDDCVZVOS-UHFFFAOYSA-N
XLogP0.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(2-bicyclo[2.2.1]heptanyl)-3-methylbutanamide
CID 79012677
2-amino-N-(2-bicyclo[2.2.1]heptanyl)-3,3-dimethylbutanamide
CID 77045509
2-amino-N-(2-bicyclo[2.2.1]heptanyl)-3-methylbutanamide;hydrochloride
CID 119327587
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-phenylacetamide
CID 129445975
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]urea
CID 98511353
2-amino-N-(2-bicyclo[2.2.1]heptanyl)butanediamide;hydrochloride
CID 119957470
1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide
CID 171722556
N-(2-bicyclo[2.2.1]heptanyl)-2-(diethylsulfamoyl)acetamide
CID 71984128
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 7333372
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 131841924
(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 11898286
(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 124721533

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid (CID 89458060) is 2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid is O=C(NC1CC2CCC1C2)C(F)S(=O)(=O)O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid?
The InChIKey is ACVMEEDDCVZVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO4S/c10-8(16(13,14)15)9(12)11-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2,(H,11,12)(H,13,14,15).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid?
2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid has a molecular weight of 251.28 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89458060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).