(E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid

C13H21F2NO2 — CID 139341809

IUPAC(E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1CN(C(C)(C)C)CC(F)(F)C1)C(=O)O
InChIInChI=1S/C13H21F2NO2/c1-9(11(17)18)5-10-6-13(14,15)8-16(7-10)12(2,3)4/h5,10H,6-8H2,1-4H3,(H,17,18)/b9-5+
InChIKeyFLSRQXDJXKQWJJ-WEVVVXLNSA-N
MW261.31 g/mol
LogP2.77
Rot. Bonds2

About (E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid

(E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid (PubChem CID 139341809) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is (E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid
PubChem CID139341809
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Name(E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1CN(C(C)(C)C)CC(F)(F)C1)C(=O)O
InChIInChI=1S/C13H21F2NO2/c1-9(11(17)18)5-10-6-13(14,15)8-16(7-10)12(2,3)4/h5,10H,6-8H2,1-4H3,(H,17,18)/b9-5+
InChIKeyFLSRQXDJXKQWJJ-WEVVVXLNSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.77
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)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid (CID 139341809) is (E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid is C/C(=C\C1CN(C(C)(C)C)CC(F)(F)C1)C(=O)O.
What is the InChIKey of (E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is FLSRQXDJXKQWJJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H21F2NO2/c1-9(11(17)18)5-10-6-13(14,15)8-16(7-10)12(2,3)4/h5,10H,6-8H2,1-4H3,(H,17,18)/b9-5+.
What are the key properties of (E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid?
(E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 261.31 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 139341809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).