(E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid

C19H20F3NO3 — CID 67461399

IUPAC(E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C(\C)C(=O)O)CCC[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20F3NO3/c1-3-5-17(24)23-13(8-11(2)19(25)26)6-4-7-16(23)12-9-14(20)18(22)15(21)10-12/h3,8-10,13,16H,1,4-7H2,2H3,(H,25,26)/b11-8+/t13-,16+/m1/s1
InChIKeyGKRNAEVSPZQLQM-HDEOUBMNSA-N
MW367.37 g/mol
LogP4.13
Rot. Bonds5

About (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid

(E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid (PubChem CID 67461399) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid
PubChem CID67461399
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name(E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C(\C)C(=O)O)CCC[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20F3NO3/c1-3-5-17(24)23-13(8-11(2)19(25)26)6-4-7-16(23)12-9-14(20)18(22)15(21)10-12/h3,8-10,13,16H,1,4-7H2,2H3,(H,25,26)/b11-8+/t13-,16+/m1/s1
InChIKeyGKRNAEVSPZQLQM-HDEOUBMNSA-N
XLogP4.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid (CID 67461399) is (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid is C=CCC(=O)N1[C@@H](/C=C(\C)C(=O)O)CCC[C@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is GKRNAEVSPZQLQM-HDEOUBMNSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-3-5-17(24)23-13(8-11(2)19(25)26)6-4-7-16(23)12-9-14(20)18(22)15(21)10-12/h3,8-10,13,16H,1,4-7H2,2H3,(H,25,26)/b11-8+/t13-,16+/m1/s1.
What are the key properties of (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 367.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67461399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).