1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate

C12H16F3NO5 — CID 71729100

IUPAC1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate
SMILESCCOC(=O)/C=C/[C@@H](CCC(=O)OC)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO5/c1-3-21-10(18)7-5-8(4-6-9(17)20-2)16-11(19)12(13,14)15/h5,7-8H,3-4,6H2,1-2H3,(H,16,19)/b7-5+/t8-/m1/s1
InChIKeyNKHKHZCEVQMNOD-WVXIBAHESA-N
MW311.26 g/mol
LogP1.11
Rot. Bonds7

About 1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate

1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate (PubChem CID 71729100) has the molecular formula C12H16F3NO5 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate
PubChem CID71729100
Molecular FormulaC12H16F3NO5
Molecular Weight311.26 g/mol
Exact Mass311.10
IUPAC Name1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate
SMILESCCOC(=O)/C=C/[C@@H](CCC(=O)OC)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO5/c1-3-21-10(18)7-5-8(4-6-9(17)20-2)16-11(19)12(13,14)15/h5,7-8H,3-4,6H2,1-2H3,(H,16,19)/b7-5+/t8-/m1/s1
InChIKeyNKHKHZCEVQMNOD-WVXIBAHESA-N
XLogP1.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate (CID 71729100) is 1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate is CCOC(=O)/C=C/[C@@H](CCC(=O)OC)NC(=O)C(F)(F)F.
What is the InChIKey of 1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate?
The InChIKey is NKHKHZCEVQMNOD-WVXIBAHESA-N. The full InChI is InChI=1S/C12H16F3NO5/c1-3-21-10(18)7-5-8(4-6-9(17)20-2)16-11(19)12(13,14)15/h5,7-8H,3-4,6H2,1-2H3,(H,16,19)/b7-5+/t8-/m1/s1.
What are the key properties of 1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate?
1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate has a molecular weight of 311.26 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate is sourced from PubChem (CID 71729100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).