ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate

C17H23F3N2O6S — CID 71008988

IUPACethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate
SMILESCCOC(=O)C(F)(F)[C@](C)(N[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])c(OC)cc1F
InChIInChI=1S/C17H23F3N2O6S/c1-7-28-14(23)17(19,20)16(5,21-29(26)15(2,3)4)10-8-12(22(24)25)13(27-6)9-11(10)18/h8-9,21H,7H2,1-6H3/t16-,29-/m1/s1
InChIKeyFWHZHMHTVSHAIR-HYDGNGQDSA-N
MW440.44 g/mol
LogP3.21
Rot. Bonds8

About ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate

ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate (PubChem CID 71008988) has the molecular formula C17H23F3N2O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate
PubChem CID71008988
Molecular FormulaC17H23F3N2O6S
Molecular Weight440.44 g/mol
Exact Mass440.12
IUPAC Nameethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate
SMILESCCOC(=O)C(F)(F)[C@](C)(N[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])c(OC)cc1F
InChIInChI=1S/C17H23F3N2O6S/c1-7-28-14(23)17(19,20)16(5,21-29(26)15(2,3)4)10-8-12(22(24)25)13(27-6)9-11(10)18/h8-9,21H,7H2,1-6H3/t16-,29-/m1/s1
InChIKeyFWHZHMHTVSHAIR-HYDGNGQDSA-N
XLogP3.21
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate with MolForge

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Related Compounds

ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
CID 58304253
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate
CID 103483106
ethyl 2,2-difluoro-2-(4-methoxy-3-nitrophenoxy)acetate
CID 103201519
1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid
CID 162152668
(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 89211362
(R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123818887
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
CID 155692114

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate?
The IUPAC name of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate (CID 71008988) is ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate.
What is the SMILES notation for ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate?
The canonical SMILES for ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate is CCOC(=O)C(F)(F)[C@](C)(N[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])c(OC)cc1F.
What is the InChIKey of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate?
The InChIKey is FWHZHMHTVSHAIR-HYDGNGQDSA-N. The full InChI is InChI=1S/C17H23F3N2O6S/c1-7-28-14(23)17(19,20)16(5,21-29(26)15(2,3)4)10-8-12(22(24)25)13(27-6)9-11(10)18/h8-9,21H,7H2,1-6H3/t16-,29-/m1/s1.
What are the key properties of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate?
ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate has a molecular weight of 440.44 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate is sourced from PubChem (CID 71008988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).