(E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid

C10H12F3NO5 — CID 54875962

IUPAC(E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H12F3NO5/c1-19-9(18)4-5-14(6-10(11,12)13)7(15)2-3-8(16)17/h2-3H,4-6H2,1H3,(H,16,17)/b3-2+
InChIKeyWXEWGBGXBJYLSU-NSCUHMNNSA-N
MW283.20 g/mol
LogP0.58
Rot. Bonds6

About (E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 54875962) has the molecular formula C10H12F3NO5 and a molecular weight of 283.20 g/mol. Its IUPAC name is (E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
PubChem CID54875962
Molecular FormulaC10H12F3NO5
Molecular Weight283.20 g/mol
Exact Mass283.07
IUPAC Name(E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H12F3NO5/c1-19-9(18)4-5-14(6-10(11,12)13)7(15)2-3-8(16)17/h2-3H,4-6H2,1H3,(H,16,17)/b3-2+
InChIKeyWXEWGBGXBJYLSU-NSCUHMNNSA-N
XLogP0.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (CID 54875962) is (E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid is COC(=O)CCN(CC(F)(F)F)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is WXEWGBGXBJYLSU-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12F3NO5/c1-19-9(18)4-5-14(6-10(11,12)13)7(15)2-3-8(16)17/h2-3H,4-6H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 283.20 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).