ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate

C11H22FNO2S — CID 115774785

IUPACethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate
SMILESCCOC(=O)C(F)C(C)NCC(C)(C)SC
InChIInChI=1S/C11H22FNO2S/c1-6-15-10(14)9(12)8(2)13-7-11(3,4)16-5/h8-9,13H,6-7H2,1-5H3
InChIKeyIJYNQFYROKNIBU-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.01
Rot. Bonds7

About ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate

ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate (PubChem CID 115774785) has the molecular formula C11H22FNO2S and a molecular weight of 251.37 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate
PubChem CID115774785
Molecular FormulaC11H22FNO2S
Molecular Weight251.37 g/mol
Exact Mass251.14
IUPAC Nameethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate
SMILESCCOC(=O)C(F)C(C)NCC(C)(C)SC
InChIInChI=1S/C11H22FNO2S/c1-6-15-10(14)9(12)8(2)13-7-11(3,4)16-5/h8-9,13H,6-7H2,1-5H3
InChIKeyIJYNQFYROKNIBU-UHFFFAOYSA-N
XLogP2.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 12868425
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CID 97048138
ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate
CID 103859840
ethyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]acetate
CID 103265328
ethyl (3R)-3-amino-2,4,4,4-tetrafluorobutanoate
CID 171247408
ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate
CID 124511842
ethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoate
CID 112691084
ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]propanoate
CID 63964742
ethyl 2-fluoro-3-methylpent-4-enoate
CID 86259333
ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate
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ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate?
The IUPAC name of ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate (CID 115774785) is ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate.
What is the SMILES notation for ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate?
The canonical SMILES for ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate is CCOC(=O)C(F)C(C)NCC(C)(C)SC.
What is the InChIKey of ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate?
The InChIKey is IJYNQFYROKNIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FNO2S/c1-6-15-10(14)9(12)8(2)13-7-11(3,4)16-5/h8-9,13H,6-7H2,1-5H3.
What are the key properties of ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate?
ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate has a molecular weight of 251.37 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate is sourced from PubChem (CID 115774785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).