tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate

C14H18F3NO4S — CID 149444650

IUPACtert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(N)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-13(2,3)22-12(19)7-4-9-8-10(18)5-6-11(9)23(20,21)14(15,16)17/h5-6,8H,4,7,18H2,1-3H3
InChIKeyYWLCHBZRMQVDGZ-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate

tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate (PubChem CID 149444650) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate
PubChem CID149444650
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Nametert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(N)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-13(2,3)22-12(19)7-4-9-8-10(18)5-6-11(9)23(20,21)14(15,16)17/h5-6,8H,4,7,18H2,1-3H3
InChIKeyYWLCHBZRMQVDGZ-UHFFFAOYSA-N
XLogP2.84
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.84
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 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 153017395
Tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 160730248
3-[4-[[4-(Difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate
CID 7516357
Tert-butyl 2-[4-amino-2-(difluoromethyl)phenyl]sulfanylacetate
CID 116686733
Tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate
CID 116686790
Tert-butyl 3-(2-acetyl-4-aminophenyl)sulfonylpropanoate
CID 132084566
3-(5-Amino-2-sulfophenyl)propanoic acid
CID 141140559
3-Methylsulfonylpropyl 3-(3-aminophenyl)propanoate
CID 80700635
3-Ethylsulfonylpropyl 3-(3-aminophenyl)propanoate
CID 80700638
2-Methylsulfonylethyl 3-(3-aminophenyl)propanoate
CID 80701589
2-Propylsulfonylethyl 3-(3-aminophenyl)propanoate
CID 106728850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate (CID 149444650) is tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate is CC(C)(C)OC(=O)CCc1cc(N)ccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The InChIKey is YWLCHBZRMQVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-13(2,3)22-12(19)7-4-9-8-10(18)5-6-11(9)23(20,21)14(15,16)17/h5-6,8H,4,7,18H2,1-3H3.
What are the key properties of tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate?
tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate has a molecular weight of 353.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 149444650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).