methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate

C15H20F3NO2 — CID 43452194

IUPACmethyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccccc1C(F)(F)F)C(C)C
InChIInChI=1S/C15H20F3NO2/c1-9(2)13(14(20)21-4)19-10(3)11-7-5-6-8-12(11)15(16,17)18/h5-10,13,19H,1-4H3/t10?,13-/m0/s1
InChIKeyYUZPKLVCSMGHGV-HQVZTVAUSA-N
MW303.32 g/mol
LogP3.55
Rot. Bonds5

About methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate

methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate (PubChem CID 43452194) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate
PubChem CID43452194
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Namemethyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccccc1C(F)(F)F)C(C)C
InChIInChI=1S/C15H20F3NO2/c1-9(2)13(14(20)21-4)19-10(3)11-7-5-6-8-12(11)15(16,17)18/h5-10,13,19H,1-4H3/t10?,13-/m0/s1
InChIKeyYUZPKLVCSMGHGV-HQVZTVAUSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43414590
N-methoxy-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 82706107
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
2-[1-[2-(trifluoromethyl)phenyl]ethylamino]propane-1,3-diol
CID 65310633
2-[1-[2-(trifluoromethyl)phenyl]ethylamino]acetamide
CID 16771420
(1S)-1-phenyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 59906761
N-cyclopropyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]propanamide
CID 115672845
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate
CID 139473117
methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43776132
N-(dicyclopropylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 43111630
methyl 2-[1-(2-methoxyphenyl)ethylamino]-3-methylpentanoate
CID 43732354
methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
CID 43452085

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate (CID 43452194) is methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate is COC(=O)[C@@H](NC(C)c1ccccc1C(F)(F)F)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate?
The InChIKey is YUZPKLVCSMGHGV-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-9(2)13(14(20)21-4)19-10(3)11-7-5-6-8-12(11)15(16,17)18/h5-10,13,19H,1-4H3/t10?,13-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate?
methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate has a molecular weight of 303.32 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate is sourced from PubChem (CID 43452194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).