methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C8H11F3N2O3 — CID 139540597

IUPACmethyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CC(N)C(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H11F3N2O3/c1-3-4(12)5(6(14)16-2)13-7(15)8(9,10)11/h3-5H,1,12H2,2H3,(H,13,15)
InChIKeyXLNLEBKQAVAFGM-UHFFFAOYSA-N
MW240.18 g/mol
LogP-0.28
Rot. Bonds4

About methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 139540597) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID139540597
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Namemethyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CC(N)C(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H11F3N2O3/c1-3-4(12)5(6(14)16-2)13-7(15)8(9,10)11/h3-5H,1,12H2,2H3,(H,13,15)
InChIKeyXLNLEBKQAVAFGM-UHFFFAOYSA-N
XLogP-0.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(Trifluoroacetylamino)-3-methyl-4-pentenoic acid methyl ester
CID 101171683
methyl (2R,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905097
methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905867
methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 135006947
l-Allylglycine, N-trifluoroacetyl-, ethyl ester
CID 13448017
l-Allylglycine, N-trifluoroacetyl-, propyl ester
CID 91724229
d-Allylglycine, N-trifluoroacetyl-, butyl ester
CID 91724235
l-Allylglycine, N-pentafluoropropionyl-, propyl ester
CID 91735052
d-Allylglycine, N-pentafluoropropionyl-, butyl ester
CID 91735057
d-Allylglycine, N-pentafluoropropionyl-, ethyl ester
CID 91735123
Methyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 11459073
Methyl 2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
CID 54140744

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 139540597) is methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CC(N)C(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is XLNLEBKQAVAFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c1-3-4(12)5(6(14)16-2)13-7(15)8(9,10)11/h3-5H,1,12H2,2H3,(H,13,15).
What are the key properties of methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 240.18 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 139540597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).