(E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid

C10H13F3N2O4 — CID 113327780

IUPAC(E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C10H13F3N2O4/c11-10(12,13)5-1-2-6-14-9(19)15-7(16)3-4-8(17)18/h3-4H,1-2,5-6H2,(H,17,18)(H2,14,15,16,19)/b4-3+
InChIKeyNNFLPYWKJIAYRW-ONEGZZNKSA-N
MW282.22 g/mol
LogP1.19
Rot. Bonds6

About (E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid

(E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid (PubChem CID 113327780) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is (E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid
PubChem CID113327780
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name(E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C10H13F3N2O4/c11-10(12,13)5-1-2-6-14-9(19)15-7(16)3-4-8(17)18/h3-4H,1-2,5-6H2,(H,17,18)(H2,14,15,16,19)/b4-3+
InChIKeyNNFLPYWKJIAYRW-ONEGZZNKSA-N
XLogP1.19
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid (CID 113327780) is (E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NCCCCC(F)(F)F.
What is the InChIKey of (E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid?
The InChIKey is NNFLPYWKJIAYRW-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c11-10(12,13)5-1-2-6-14-9(19)15-7(16)3-4-8(17)18/h3-4H,1-2,5-6H2,(H,17,18)(H2,14,15,16,19)/b4-3+.
What are the key properties of (E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid?
(E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid has a molecular weight of 282.22 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 113327780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).