[[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium

C15H19BrF3NO3S — CID 173487315

IUPAC[[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESCOC(=O)C[C@@](N[S+]([O-])C(C)(C)C)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C15H19BrF3NO3S/c1-14(2,3)24(22)20-15(13(18)19,8-12(21)23-4)10-7-9(16)5-6-11(10)17/h5-7,13,20H,8H2,1-4H3/t15-,24?/m1/s1
InChIKeyBPKUGNRVMNJNNP-GZAIGYLVSA-N
MW430.29 g/mol
LogP3.66
Rot. Bonds6

About [[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium

[[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 173487315) has the molecular formula C15H19BrF3NO3S and a molecular weight of 430.29 g/mol. Its IUPAC name is [[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium
PubChem CID173487315
Molecular FormulaC15H19BrF3NO3S
Molecular Weight430.29 g/mol
Exact Mass429.02
IUPAC Name[[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESCOC(=O)C[C@@](N[S+]([O-])C(C)(C)C)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C15H19BrF3NO3S/c1-14(2,3)24(22)20-15(13(18)19,8-12(21)23-4)10-7-9(16)5-6-11(10)17/h5-7,13,20H,8H2,1-4H3/t15-,24?/m1/s1
InChIKeyBPKUGNRVMNJNNP-GZAIGYLVSA-N
XLogP3.66
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium with MolForge

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Related Compounds

methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate
CID 82973423
methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate
CID 123638706
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate
CID 88593909
N-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate
CID 82967568
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 82972914
ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate
CID 88994767
methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate
CID 82780945

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium (CID 173487315) is [[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium is COC(=O)C[C@@](N[S+]([O-])C(C)(C)C)(c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of [[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is BPKUGNRVMNJNNP-GZAIGYLVSA-N. The full InChI is InChI=1S/C15H19BrF3NO3S/c1-14(2,3)24(22)20-15(13(18)19,8-12(21)23-4)10-7-9(16)5-6-11(10)17/h5-7,13,20H,8H2,1-4H3/t15-,24?/m1/s1.
What are the key properties of [[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium?
[[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 430.29 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 173487315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).