methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate

C15H19F4NO3S — CID 169493814

IUPACmethyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CC(NS(=O)C(C)(C)C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H19F4NO3S/c1-14(2,3)24(22)20-12(8-13(21)23-4)9-5-6-11(16)10(7-9)15(17,18)19/h5-7,12,20H,8H2,1-4H3
InChIKeyATFUDZMSQNSSRI-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.50
Rot. Bonds5

About methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate

methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 169493814) has the molecular formula C15H19F4NO3S and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
PubChem CID169493814
Molecular FormulaC15H19F4NO3S
Molecular Weight369.38 g/mol
Exact Mass369.10
IUPAC Namemethyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CC(NS(=O)C(C)(C)C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H19F4NO3S/c1-14(2,3)24(22)20-12(8-13(21)23-4)9-5-6-11(16)10(7-9)15(17,18)19/h5-7,12,20H,8H2,1-4H3
InChIKeyATFUDZMSQNSSRI-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 168802536
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 166849280
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543
(S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide
CID 139093252
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
CID 157046783
methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate
CID 101209658
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977
ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane
CID 164956290
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902

Frequently Asked Questions

What is the IUPAC name of methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate (CID 169493814) is methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate is COC(=O)CC(NS(=O)C(C)(C)C)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is ATFUDZMSQNSSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4NO3S/c1-14(2,3)24(22)20-12(8-13(21)23-4)9-5-6-11(16)10(7-9)15(17,18)19/h5-7,12,20H,8H2,1-4H3.
What are the key properties of methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 369.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 169493814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).