ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate

C13H15FN2O2S — CID 107881654

IUPACethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O2S/c1-2-18-13(17)12(16)8-19-7-9-3-4-11(14)10(5-9)6-15/h3-5,12H,2,7-8,16H2,1H3
InChIKeyYKGWSLCBUYNYJI-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.82
Rot. Bonds6

About ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate

ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate (PubChem CID 107881654) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate
PubChem CID107881654
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Nameethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O2S/c1-2-18-13(17)12(16)8-19-7-9-3-4-11(14)10(5-9)6-15/h3-5,12H,2,7-8,16H2,1H3
InChIKeyYKGWSLCBUYNYJI-UHFFFAOYSA-N
XLogP1.82
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate
CID 82918472
methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131
ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630
5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881810
5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
CID 103758835
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757
ethyl (2R)-2-amino-3-(thiophen-3-ylmethylsulfanyl)propanoate;hydrochloride
CID 70050788
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051
5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881819
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate (CID 107881654) is ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate is CCOC(=O)C(N)CSCc1ccc(F)c(C#N)c1.
What is the InChIKey of ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate?
The InChIKey is YKGWSLCBUYNYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-2-18-13(17)12(16)8-19-7-9-3-4-11(14)10(5-9)6-15/h3-5,12H,2,7-8,16H2,1H3.
What are the key properties of ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate?
ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate has a molecular weight of 282.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 107881654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).