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

tert-butyl 2-[(2-amino-4-fluorophenyl)methylsulfonyl]acetate
CID 116687271
tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate
CID 114382146
tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid
CID 106903850
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid
CID 116686614
tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate
CID 102670663
methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate
CID 107120019
tert-butyl 2-amino-6-(hydroxymethyl)benzoate
CID 133061882
methyl 2-amino-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 66107125
3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline
CID 107350205
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate
CID 157321425

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).