methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate

C18H17ClF3NO2 — CID 68863567

IUPACmethyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1Cl)N[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17ClF3NO2/c1-25-17(24)15(11-13-9-5-6-10-14(13)19)23-16(18(20,21)22)12-7-3-2-4-8-12/h2-10,15-16,23H,11H2,1H3/t15-,16-/m0/s1
InChIKeyZEWYOTCETSJHRP-HOTGVXAUSA-N
MW371.79 g/mol
LogP4.32
Rot. Bonds6

About methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate

methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate (PubChem CID 68863567) has the molecular formula C18H17ClF3NO2 and a molecular weight of 371.79 g/mol. Its IUPAC name is methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate
PubChem CID68863567
Molecular FormulaC18H17ClF3NO2
Molecular Weight371.79 g/mol
Exact Mass371.09
IUPAC Namemethyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1Cl)N[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17ClF3NO2/c1-25-17(24)15(11-13-9-5-6-10-14(13)19)23-16(18(20,21)22)12-7-3-2-4-8-12/h2-10,15-16,23H,11H2,1H3/t15-,16-/m0/s1
InChIKeyZEWYOTCETSJHRP-HOTGVXAUSA-N
XLogP4.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate (CID 68863567) is methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1Cl)N[C@@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate?
The InChIKey is ZEWYOTCETSJHRP-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H17ClF3NO2/c1-25-17(24)15(11-13-9-5-6-10-14(13)19)23-16(18(20,21)22)12-7-3-2-4-8-12/h2-10,15-16,23H,11H2,1H3/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate?
methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate has a molecular weight of 371.79 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate is sourced from PubChem (CID 68863567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).