(E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid

C11H16FNO4 — CID 121203049

IUPAC(E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(O)C(CCF)C1
InChIInChI=1S/C11H16FNO4/c12-5-3-8-7-13(6-4-9(8)14)10(15)1-2-11(16)17/h1-2,8-9,14H,3-7H2,(H,16,17)/b2-1+
InChIKeySPHOIKJUOMQVMR-OWOJBTEDSA-N
MW245.25 g/mol
LogP0.20
Rot. Bonds4

About (E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 121203049) has the molecular formula C11H16FNO4 and a molecular weight of 245.25 g/mol. Its IUPAC name is (E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID121203049
Molecular FormulaC11H16FNO4
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name(E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(O)C(CCF)C1
InChIInChI=1S/C11H16FNO4/c12-5-3-8-7-13(6-4-9(8)14)10(15)1-2-11(16)17/h1-2,8-9,14H,3-7H2,(H,16,17)/b2-1+
InChIKeySPHOIKJUOMQVMR-OWOJBTEDSA-N
XLogP0.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid (CID 121203049) is (E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCC(O)C(CCF)C1.
What is the InChIKey of (E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is SPHOIKJUOMQVMR-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H16FNO4/c12-5-3-8-7-13(6-4-9(8)14)10(15)1-2-11(16)17/h1-2,8-9,14H,3-7H2,(H,16,17)/b2-1+.
What are the key properties of (E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 245.25 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 121203049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).