ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate

C17H22F2N2O5S — CID 71059332

IUPACethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@]1(NS(=O)C(C)(C)C)CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H22F2N2O5S/c1-5-26-14(22)17(18,19)16(20-27(25)15(2,3)4)9-8-11-6-7-12(21(23)24)10-13(11)16/h6-7,10,20H,5,8-9H2,1-4H3/t16-,27?/m1/s1
InChIKeyAAVKMMOZDOGMOP-DKEDTHNGSA-N
MW404.44 g/mol
LogP2.99
Rot. Bonds6

About ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate

ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate (PubChem CID 71059332) has the molecular formula C17H22F2N2O5S and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
PubChem CID71059332
Molecular FormulaC17H22F2N2O5S
Molecular Weight404.44 g/mol
Exact Mass404.12
IUPAC Nameethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@]1(NS(=O)C(C)(C)C)CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H22F2N2O5S/c1-5-26-14(22)17(18,19)16(20-27(25)15(2,3)4)9-8-11-6-7-12(21(23)24)10-13(11)16/h6-7,10,20H,5,8-9H2,1-4H3/t16-,27?/m1/s1
InChIKeyAAVKMMOZDOGMOP-DKEDTHNGSA-N
XLogP2.99
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate with MolForge

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Related Compounds

ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
CID 58304253
ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate
CID 71743032
[(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide
CID 86674107
ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate
CID 176611133
ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate
CID 163809707
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(3-nitrophenyl)acetate
CID 102471394
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate
CID 16756032
ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
CID 57381971
tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate
CID 78111880
ethyl 2-(2-chloro-4-nitrophenoxy)-2,2-difluoroacetate
CID 66453060
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate (CID 71059332) is ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)[C@@]1(NS(=O)C(C)(C)C)CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate?
The InChIKey is AAVKMMOZDOGMOP-DKEDTHNGSA-N. The full InChI is InChI=1S/C17H22F2N2O5S/c1-5-26-14(22)17(18,19)16(20-27(25)15(2,3)4)9-8-11-6-7-12(21(23)24)10-13(11)16/h6-7,10,20H,5,8-9H2,1-4H3/t16-,27?/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate?
ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate has a molecular weight of 404.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate is sourced from PubChem (CID 71059332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).