4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid

C14H24FNO3S — CID 11594672

IUPAC4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid
SMILESNCCC(CC12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C14H24FNO3S/c15-14-6-10-3-11(7-14)5-13(4-10,9-14)8-12(1-2-16)20(17,18)19/h10-12H,1-9,16H2,(H,17,18,19)/t10-,11+,12?,13?,14?
InChIKeyZRBKPKUWOYVZEG-BTSKDQLBSA-N
MW305.42 g/mol
LogP2.29
Rot. Bonds5

About 4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid

4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid (PubChem CID 11594672) has the molecular formula C14H24FNO3S and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid
PubChem CID11594672
Molecular FormulaC14H24FNO3S
Molecular Weight305.42 g/mol
Exact Mass305.15
IUPAC Name4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid
SMILESNCCC(CC12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C14H24FNO3S/c15-14-6-10-3-11(7-14)5-13(4-10,9-14)8-12(1-2-16)20(17,18)19/h10-12H,1-9,16H2,(H,17,18,19)/t10-,11+,12?,13?,14?
InChIKeyZRBKPKUWOYVZEG-BTSKDQLBSA-N
XLogP2.29
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.29
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

4-Amino-1-(3-fluoro-1-adamantyl)butane-2-sulfonic acid
CID 11976125
3-amino-4-(2,2-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976181
3-Amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid
CID 11976182
3-Amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid
CID 11976183
2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic Acid
CID 11976184
3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976185
2-(aminomethyl)-3-(2,2-difluoro-1-adamantyl)propane-1-sulfonic Acid
CID 11976186
N-(1-adamantylmethyl)-1,1-difluoromethanesulfonamide
CID 58436051
N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide
CID 58436072
3-[(3,5-Dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
CID 58691969
3-[(3,5-Dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfinic acid
CID 58692027
(2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
CID 58692035

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid?
The IUPAC name of 4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid (CID 11594672) is 4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid.
What is the SMILES notation for 4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid?
The canonical SMILES for 4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid is NCCC(CC12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2)S(=O)(=O)O.
What is the InChIKey of 4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid?
The InChIKey is ZRBKPKUWOYVZEG-BTSKDQLBSA-N. The full InChI is InChI=1S/C14H24FNO3S/c15-14-6-10-3-11(7-14)5-13(4-10,9-14)8-12(1-2-16)20(17,18)19/h10-12H,1-9,16H2,(H,17,18,19)/t10-,11+,12?,13?,14?.
What are the key properties of 4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid?
4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid has a molecular weight of 305.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid is sourced from PubChem (CID 11594672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).