methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate

C9H12F3NO3 — CID 11736569

IUPACmethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H12F3NO3/c1-3-4-5-6(7(14)16-2)13-8(15)9(10,11)12/h3,6H,1,4-5H2,2H3,(H,13,15)/t6-/m0/s1
InChIKeyNJAZHBNXTSUHKE-LURJTMIESA-N
MW239.19 g/mol
LogP1.17
Rot. Bonds5

About methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate

methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate (PubChem CID 11736569) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
PubChem CID11736569
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Namemethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H12F3NO3/c1-3-4-5-6(7(14)16-2)13-8(15)9(10,11)12/h3,6H,1,4-5H2,2H3,(H,13,15)/t6-/m0/s1
InChIKeyNJAZHBNXTSUHKE-LURJTMIESA-N
XLogP1.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
The IUPAC name of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate (CID 11736569) is methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
The canonical SMILES for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate is C=CCC[C@H](NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
The InChIKey is NJAZHBNXTSUHKE-LURJTMIESA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-3-4-5-6(7(14)16-2)13-8(15)9(10,11)12/h3,6H,1,4-5H2,2H3,(H,13,15)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate has a molecular weight of 239.19 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate is sourced from PubChem (CID 11736569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).