tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate

C22H39FN2O6SSi — CID 87369032

IUPACtert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate
SMILESCC[Si](CC)(CC)O[C@@H](CNCCO)c1ccc(F)c(CS(=O)(=O)OC(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H39FN2O6SSi/c1-7-33(8-2,9-3)31-20(15-24-12-13-26)17-10-11-19(23)18(14-17)16-32(28,29)30-21(27)25-22(4,5)6/h10-11,14,20,24,26H,7-9,12-13,15-16H2,1-6H3,(H,25,27)/t20-/m0/s1
InChIKeyHWJDAKPDHYPFJW-FQEVSTJZSA-N
MW506.71 g/mol
LogP3.83
Rot. Bonds13

About tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate

tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate (PubChem CID 87369032) has the molecular formula C22H39FN2O6SSi and a molecular weight of 506.71 g/mol. Its IUPAC name is tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate.

Molecular Properties

Compound Nametert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate
PubChem CID87369032
Molecular FormulaC22H39FN2O6SSi
Molecular Weight506.71 g/mol
Exact Mass506.23
IUPAC Nametert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate
SMILESCC[Si](CC)(CC)O[C@@H](CNCCO)c1ccc(F)c(CS(=O)(=O)OC(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H39FN2O6SSi/c1-7-33(8-2,9-3)31-20(15-24-12-13-26)17-10-11-19(23)18(14-17)16-32(28,29)30-21(27)25-22(4,5)6/h10-11,14,20,24,26H,7-9,12-13,15-16H2,1-6H3,(H,25,27)/t20-/m0/s1
InChIKeyHWJDAKPDHYPFJW-FQEVSTJZSA-N
XLogP3.83
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.71
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate?
The IUPAC name of tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate (CID 87369032) is tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate.
What is the SMILES notation for tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate?
The canonical SMILES for tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate is CC[Si](CC)(CC)O[C@@H](CNCCO)c1ccc(F)c(CS(=O)(=O)OC(=O)NC(C)(C)C)c1.
What is the InChIKey of tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate?
The InChIKey is HWJDAKPDHYPFJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H39FN2O6SSi/c1-7-33(8-2,9-3)31-20(15-24-12-13-26)17-10-11-19(23)18(14-17)16-32(28,29)30-21(27)25-22(4,5)6/h10-11,14,20,24,26H,7-9,12-13,15-16H2,1-6H3,(H,25,27)/t20-/m0/s1.
What are the key properties of tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate?
tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate has a molecular weight of 506.71 g/mol, XLogP of 3.83, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcarbamoyl [2-fluoro-5-[(1R)-2-(2-hydroxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonate is sourced from PubChem (CID 87369032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).