methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C9H12F3NO4 — CID 138558160

IUPACmethyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC=CCOC[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H12F3NO4/c1-3-4-17-5-6(7(14)16-2)13-8(15)9(10,11)12/h3,6H,1,4-5H2,2H3,(H,13,15)/t6-/m0/s1
InChIKeyHOWLFXHWJJAZOK-LURJTMIESA-N
MW255.19 g/mol
LogP0.41
Rot. Bonds6

About methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 138558160) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID138558160
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Namemethyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC=CCOC[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H12F3NO4/c1-3-4-17-5-6(7(14)16-2)13-8(15)9(10,11)12/h3,6H,1,4-5H2,2H3,(H,13,15)/t6-/m0/s1
InChIKeyHOWLFXHWJJAZOK-LURJTMIESA-N
XLogP0.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 138558160) is methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate is C=CCOC[C@H](NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is HOWLFXHWJJAZOK-LURJTMIESA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-3-4-17-5-6(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)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 255.19 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 138558160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).