methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate

C19H20F3NO3 — CID 67461396

IUPACmethyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)OC)CCC[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20F3NO3/c1-3-5-17(24)23-13(8-9-18(25)26-2)6-4-7-16(23)12-10-14(20)19(22)15(21)11-12/h3,8-11,13,16H,1,4-7H2,2H3/b9-8+/t13-,16+/m1/s1
InChIKeyVFUWHPIKGLYYTG-LKVBTMTGSA-N
MW367.37 g/mol
LogP3.83
Rot. Bonds5

About methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate

methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate (PubChem CID 67461396) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate
PubChem CID67461396
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Namemethyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)OC)CCC[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20F3NO3/c1-3-5-17(24)23-13(8-9-18(25)26-2)6-4-7-16(23)12-10-14(20)19(22)15(21)11-12/h3,8-11,13,16H,1,4-7H2,2H3/b9-8+/t13-,16+/m1/s1
InChIKeyVFUWHPIKGLYYTG-LKVBTMTGSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate (CID 67461396) is methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate is C=CCC(=O)N1[C@@H](/C=C/C(=O)OC)CCC[C@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate?
The InChIKey is VFUWHPIKGLYYTG-LKVBTMTGSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-3-5-17(24)23-13(8-9-18(25)26-2)6-4-7-16(23)12-10-14(20)19(22)15(21)11-12/h3,8-11,13,16H,1,4-7H2,2H3/b9-8+/t13-,16+/m1/s1.
What are the key properties of methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate?
methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate has a molecular weight of 367.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 67461396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).