ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate

C16H21F3N2O5S — CID 58304253

IUPACethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
SMILESCCOC(=O)C(F)(F)[C@](C)(NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H21F3N2O5S/c1-6-26-13(22)16(18,19)15(5,20-27(25)14(2,3)4)11-9-10(21(23)24)7-8-12(11)17/h7-9,20H,6H2,1-5H3/t15-,27?/m1/s1
InChIKeyUSFLCBITPATIHE-ZCAHASCXSA-N
MW410.41 g/mol
LogP3.20
Rot. Bonds7

About ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate

ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate (PubChem CID 58304253) has the molecular formula C16H21F3N2O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
PubChem CID58304253
Molecular FormulaC16H21F3N2O5S
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC Nameethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
SMILESCCOC(=O)C(F)(F)[C@](C)(NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H21F3N2O5S/c1-6-26-13(22)16(18,19)15(5,20-27(25)14(2,3)4)11-9-10(21(23)24)7-8-12(11)17/h7-9,20H,6H2,1-5H3/t15-,27?/m1/s1
InChIKeyUSFLCBITPATIHE-ZCAHASCXSA-N
XLogP3.20
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.20
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'}

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Related Compounds

ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate
CID 71008988
(R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 67234510
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059332
methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 67234927
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
CID 171248328
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate
CID 16756032
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(3-nitrophenyl)acetate
CID 102471394
(2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91721513
tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate
CID 78111880
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate
CID 140547836
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate?
The IUPAC name of ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate (CID 58304253) is ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate.
What is the SMILES notation for ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate?
The canonical SMILES for ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate is CCOC(=O)C(F)(F)[C@](C)(NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate?
The InChIKey is USFLCBITPATIHE-ZCAHASCXSA-N. The full InChI is InChI=1S/C16H21F3N2O5S/c1-6-26-13(22)16(18,19)15(5,20-27(25)14(2,3)4)11-9-10(21(23)24)7-8-12(11)17/h7-9,20H,6H2,1-5H3/t15-,27?/m1/s1.
What are the key properties of ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate?
ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate has a molecular weight of 410.41 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate is sourced from PubChem (CID 58304253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).