methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate

C9H13F3N2O3 — CID 54140744

IUPACmethyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(N)C(=O)OC
InChIInChI=1S/C9H13F3N2O3/c1-3-4-5(6(13)7(15)17-2)14-8(16)9(10,11)12/h3,5-6H,1,4,13H2,2H3,(H,14,16)
InChIKeyOAXOZDYXBDZWJI-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.11
Rot. Bonds5

About methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate

methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate (PubChem CID 54140744) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
PubChem CID54140744
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Namemethyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(N)C(=O)OC
InChIInChI=1S/C9H13F3N2O3/c1-3-4-5(6(13)7(15)17-2)14-8(16)9(10,11)12/h3,5-6H,1,4,13H2,2H3,(H,14,16)
InChIKeyOAXOZDYXBDZWJI-UHFFFAOYSA-N
XLogP0.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
The IUPAC name of methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate (CID 54140744) is methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate.
What is the SMILES notation for methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
The canonical SMILES for methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate is C=CCC(NC(=O)C(F)(F)F)C(N)C(=O)OC.
What is the InChIKey of methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
The InChIKey is OAXOZDYXBDZWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-3-4-5(6(13)7(15)17-2)14-8(16)9(10,11)12/h3,5-6H,1,4,13H2,2H3,(H,14,16).
What are the key properties of methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate?
methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate has a molecular weight of 254.21 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate is sourced from PubChem (CID 54140744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).