(E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid

C11H16FNO3 — CID 121203167

IUPAC(E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCC1(CF)CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H16FNO3/c1-11(8-12)4-6-13(7-5-11)9(14)2-3-10(15)16/h2-3H,4-8H2,1H3,(H,15,16)/b3-2+
InChIKeyRLAHHJMVCWQMDE-NSCUHMNNSA-N
MW229.25 g/mol
LogP1.23
Rot. Bonds3

About (E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 121203167) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is (E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID121203167
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name(E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCC1(CF)CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H16FNO3/c1-11(8-12)4-6-13(7-5-11)9(14)2-3-10(15)16/h2-3H,4-8H2,1H3,(H,15,16)/b3-2+
InChIKeyRLAHHJMVCWQMDE-NSCUHMNNSA-N
XLogP1.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid (CID 121203167) is (E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid is CC1(CF)CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is RLAHHJMVCWQMDE-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H16FNO3/c1-11(8-12)4-6-13(7-5-11)9(14)2-3-10(15)16/h2-3H,4-8H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 229.25 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(fluoromethyl)-4-methylpiperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 121203167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).