methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate

C11H12F3NO2 — CID 125468078

IUPACmethyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate
SMILESCOC(=O)C[C@](N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-9(16)7-10(15,11(12,13)14)8-5-3-2-4-6-8/h2-6H,7,15H2,1H3/t10-/m0/s1
InChIKeyYGBCIOKCCGYQDA-JTQLQIEISA-N
MW247.22 g/mol
LogP1.97
Rot. Bonds3

About methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate

methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate (PubChem CID 125468078) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate
PubChem CID125468078
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Namemethyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate
SMILESCOC(=O)C[C@](N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-9(16)7-10(15,11(12,13)14)8-5-3-2-4-6-8/h2-6H,7,15H2,1H3/t10-/m0/s1
InChIKeyYGBCIOKCCGYQDA-JTQLQIEISA-N
XLogP1.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate
CID 66096815
methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate
CID 146013735
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
methyl 3-hydroxy-5-methyl-3-phenylhexanoate
CID 54095217
3-amino-3-fluoro-3-phenylpropanoic acid
CID 70119965
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 2-(tritylamino)acetate
CID 637611
methyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849227

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate?
The IUPAC name of methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate (CID 125468078) is methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate.
What is the SMILES notation for methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate?
The canonical SMILES for methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate is COC(=O)C[C@](N)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate?
The InChIKey is YGBCIOKCCGYQDA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-17-9(16)7-10(15,11(12,13)14)8-5-3-2-4-6-8/h2-6H,7,15H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate?
methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate has a molecular weight of 247.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate is sourced from PubChem (CID 125468078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).