methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate

C12H18F3NO2 — CID 77074156

IUPACmethyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO2/c1-9(11(17)18-2)5-7-16-6-3-4-10(8-16)12(13,14)15/h5,10H,3-4,6-8H2,1-2H3
InChIKeyOHHJGYFIFMHQIM-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.38
Rot. Bonds3

About methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate

methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate (PubChem CID 77074156) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
PubChem CID77074156
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Namemethyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO2/c1-9(11(17)18-2)5-7-16-6-3-4-10(8-16)12(13,14)15/h5,10H,3-4,6-8H2,1-2H3
InChIKeyOHHJGYFIFMHQIM-UHFFFAOYSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate (CID 77074156) is methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate is COC(=O)C(C)=CCN1CCCC(C(F)(F)F)C1.
What is the InChIKey of methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
The InChIKey is OHHJGYFIFMHQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c1-9(11(17)18-2)5-7-16-6-3-4-10(8-16)12(13,14)15/h5,10H,3-4,6-8H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate has a molecular weight of 265.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate is sourced from PubChem (CID 77074156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).