methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate

C15H17ClF3NO3 — CID 11428098

IUPACmethyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CCl)[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17ClF3NO3/c1-9(11-4-6-12(7-5-11)15(17,18)19)20(13(21)8-16)10(2)14(22)23-3/h4-7,9-10H,8H2,1-3H3/t9-,10-/m0/s1
InChIKeyPCFXINCFWOACDI-UWVGGRQHSA-N
MW351.75 g/mol
LogP3.40
Rot. Bonds5

About methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate

methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate (PubChem CID 11428098) has the molecular formula C15H17ClF3NO3 and a molecular weight of 351.75 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate
PubChem CID11428098
Molecular FormulaC15H17ClF3NO3
Molecular Weight351.75 g/mol
Exact Mass351.08
IUPAC Namemethyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CCl)[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17ClF3NO3/c1-9(11-4-6-12(7-5-11)15(17,18)19)20(13(21)8-16)10(2)14(22)23-3/h4-7,9-10H,8H2,1-3H3/t9-,10-/m0/s1
InChIKeyPCFXINCFWOACDI-UWVGGRQHSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate (CID 11428098) is methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate is COC(=O)[C@H](C)N(C(=O)CCl)[C@@H](C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate?
The InChIKey is PCFXINCFWOACDI-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H17ClF3NO3/c1-9(11-4-6-12(7-5-11)15(17,18)19)20(13(21)8-16)10(2)14(22)23-3/h4-7,9-10H,8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate?
methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate has a molecular weight of 351.75 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloroacetyl)-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate is sourced from PubChem (CID 11428098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).