ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate

C15H23NO3S — CID 102471388

IUPACethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@H](NS(=O)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C15H23NO3S/c1-6-19-14(17)13(16-20(18)15(3,4)5)12-9-7-11(2)8-10-12/h7-10,13,16H,6H2,1-5H3/t13-,20?/m1/s1
InChIKeyHBDUCNAURRJXBU-CRIUFTBBSA-N
MW297.42 g/mol
LogP2.65
Rot. Bonds5

About ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate

ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate (PubChem CID 102471388) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
PubChem CID102471388
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Nameethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@H](NS(=O)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C15H23NO3S/c1-6-19-14(17)13(16-20(18)15(3,4)5)12-9-7-11(2)8-10-12/h7-10,13,16H,6H2,1-5H3/t13-,20?/m1/s1
InChIKeyHBDUCNAURRJXBU-CRIUFTBBSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-methylphenyl)acetate
CID 134940254
ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate
CID 101496891
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate
CID 16756032
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(3-nitrophenyl)acetate
CID 102471394
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2,3,4-trimethoxyphenyl)acetate
CID 56839274
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate
CID 122210222
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate
CID 56839486
ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477
ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
CID 72669587

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate?
The IUPAC name of ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate (CID 102471388) is ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate is CCOC(=O)[C@H](NS(=O)C(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate?
The InChIKey is HBDUCNAURRJXBU-CRIUFTBBSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-6-19-14(17)13(16-20(18)15(3,4)5)12-9-7-11(2)8-10-12/h7-10,13,16H,6H2,1-5H3/t13-,20?/m1/s1.
What are the key properties of ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate?
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate has a molecular weight of 297.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate is sourced from PubChem (CID 102471388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).