methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate

C18H18F3NO2 — CID 102464139

IUPACmethyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](CNCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO2/c1-24-17(23)16(12-22-11-13-5-3-2-4-6-13)14-7-9-15(10-8-14)18(19,20)21/h2-10,16,22H,11-12H2,1H3/t16-/m1/s1
InChIKeyDODZSUNJJKXYND-MRXNPFEDSA-N
MW337.34 g/mol
LogP3.75
Rot. Bonds6

About methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate

methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 102464139) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID102464139
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Namemethyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](CNCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO2/c1-24-17(23)16(12-22-11-13-5-3-2-4-6-13)14-7-9-15(10-8-14)18(19,20)21/h2-10,16,22H,11-12H2,1H3/t16-/m1/s1
InChIKeyDODZSUNJJKXYND-MRXNPFEDSA-N
XLogP3.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate (CID 102464139) is methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](CNCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is DODZSUNJJKXYND-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-24-17(23)16(12-22-11-13-5-3-2-4-6-13)14-7-9-15(10-8-14)18(19,20)21/h2-10,16,22H,11-12H2,1H3/t16-/m1/s1.
What are the key properties of methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 337.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 102464139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).