5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate

C9H10F3NO4 — CID 138551365

IUPAC5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate
SMILES[H]/N=C(C(=O)OCC)/C(=C/C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H10F3NO4/c1-3-17-8(15)7(13)5(9(10,11)12)4-6(14)16-2/h4,13H,3H2,1-2H3/b5-4-,13-7-
InChIKeyUTKULCXSNTZLSB-HJQJRMHTSA-N
MW253.18 g/mol
LogP1.23
Rot. Bonds4

About 5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate

5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate (PubChem CID 138551365) has the molecular formula C9H10F3NO4 and a molecular weight of 253.18 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate
PubChem CID138551365
Molecular FormulaC9H10F3NO4
Molecular Weight253.18 g/mol
Exact Mass253.06
IUPAC Name5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate
SMILES[H]/N=C(C(=O)OCC)/C(=C/C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H10F3NO4/c1-3-17-8(15)7(13)5(9(10,11)12)4-6(14)16-2/h4,13H,3H2,1-2H3/b5-4-,13-7-
InChIKeyUTKULCXSNTZLSB-HJQJRMHTSA-N
XLogP1.23
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate (CID 138551365) is 5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate is [H]/N=C(C(=O)OCC)/C(=C/C(=O)OC)C(F)(F)F.
What is the InChIKey of 5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate?
The InChIKey is UTKULCXSNTZLSB-HJQJRMHTSA-N. The full InChI is InChI=1S/C9H10F3NO4/c1-3-17-8(15)7(13)5(9(10,11)12)4-6(14)16-2/h4,13H,3H2,1-2H3/b5-4-,13-7-.
What are the key properties of 5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate?
5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate has a molecular weight of 253.18 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate is sourced from PubChem (CID 138551365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).