(E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid

C10H15F2NO2 — CID 164657446

IUPAC(E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCCC(F)(F)C1
InChIInChI=1S/C10H15F2NO2/c1-8(5-9(14)15)6-13-4-2-3-10(11,12)7-13/h5H,2-4,6-7H2,1H3,(H,14,15)/b8-5+
InChIKeyBCIFTPDOXWXBQY-VMPITWQZSA-N
MW219.23 g/mol
LogP1.75
Rot. Bonds3

About (E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid

(E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 164657446) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is (E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid
PubChem CID164657446
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Name(E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCCC(F)(F)C1
InChIInChI=1S/C10H15F2NO2/c1-8(5-9(14)15)6-13-4-2-3-10(11,12)7-13/h5H,2-4,6-7H2,1H3,(H,14,15)/b8-5+
InChIKeyBCIFTPDOXWXBQY-VMPITWQZSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.75
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-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid (CID 164657446) is (E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)CN1CCCC(F)(F)C1.
What is the InChIKey of (E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is BCIFTPDOXWXBQY-VMPITWQZSA-N. The full InChI is InChI=1S/C10H15F2NO2/c1-8(5-9(14)15)6-13-4-2-3-10(11,12)7-13/h5H,2-4,6-7H2,1H3,(H,14,15)/b8-5+.
What are the key properties of (E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid?
(E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 219.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3-difluoropiperidin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 164657446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).