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

C11H16FNO3 — CID 121201043

IUPAC(E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(CCF)CC1
InChIInChI=1S/C11H16FNO3/c12-6-3-9-4-7-13(8-5-9)10(14)1-2-11(15)16/h1-2,9H,3-8H2,(H,15,16)/b2-1+
InChIKeyWROICBZKDHFCLU-OWOJBTEDSA-N
MW229.25 g/mol
LogP1.23
Rot. Bonds4

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

(E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 121201043) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is (E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID121201043
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name(E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(CCF)CC1
InChIInChI=1S/C11H16FNO3/c12-6-3-9-4-7-13(8-5-9)10(14)1-2-11(15)16/h1-2,9H,3-8H2,(H,15,16)/b2-1+
InChIKeyWROICBZKDHFCLU-OWOJBTEDSA-N
XLogP1.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 121201043) is (E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCC(CCF)CC1.
What is the InChIKey of (E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is WROICBZKDHFCLU-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H16FNO3/c12-6-3-9-4-7-13(8-5-9)10(14)1-2-11(15)16/h1-2,9H,3-8H2,(H,15,16)/b2-1+.
What are the key properties of (E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 229.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 121201043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).