tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate

C13H18FNO4S — CID 107350210

IUPACtert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1cccc(N)c1F
InChIInChI=1S/C13H18FNO4S/c1-13(2,3)19-11(16)8-20(17,18)7-9-5-4-6-10(15)12(9)14/h4-6H,7-8,15H2,1-3H3
InChIKeyVZQNPQXCUDDJCR-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.66
Rot. Bonds4

About tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate

tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate (PubChem CID 107350210) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate
PubChem CID107350210
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Nametert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1cccc(N)c1F
InChIInChI=1S/C13H18FNO4S/c1-13(2,3)19-11(16)8-20(17,18)7-9-5-4-6-10(15)12(9)14/h4-6H,7-8,15H2,1-3H3
InChIKeyVZQNPQXCUDDJCR-UHFFFAOYSA-N
XLogP1.66
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-Methylpropane-2-sulfonyl)methyl]aniline
CID 43444396
2-[N-(4-Fluoro-2-trifluoromethylphenyl)sulfamoyl]-acetic acid methyl ester
CID 15057604
2-[N-(4-fluoro-3-trifluoromethylphenyl)sulfamoyl]acetic acid
CID 19764008
2-[N-(4-Fluoro-3-trifluoromethylphenyl)sulfamoyl]acetic Acid Methyl Ester
CID 54294492
3-Fluoro-5-[(methylsulfonyl)methyl]aniline
CID 86729614
4-Fluoro-3-methanesulfonylmethyl-phenylamine
CID 89155066
ethyl N-[(3-amino-5-fluorophenyl)methyl-methyl-oxo-lambda6-sulfanylidene]carbamate
CID 89262761
3-Fluoro-5-[(propylsulfonyl)methyl]aniline
CID 90102781
3-(Tert-butylsulfonylmethyl)-5-fluoroaniline
CID 112648313
Tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 141328818
Methyl 2-[[4-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 141407188
N-fluoro-3-(propylsulfonylmethyl)aniline
CID 144607516

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate (CID 107350210) is tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate is CC(C)(C)OC(=O)CS(=O)(=O)Cc1cccc(N)c1F.
What is the InChIKey of tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate?
The InChIKey is VZQNPQXCUDDJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-13(2,3)19-11(16)8-20(17,18)7-9-5-4-6-10(15)12(9)14/h4-6H,7-8,15H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate?
tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate has a molecular weight of 303.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate is sourced from PubChem (CID 107350210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).