methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate

C10H14F3NO2 — CID 134848242

IUPACmethyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate
SMILESCOC(=O)/C=C(/N1CCCCC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-16-9(15)7-8(10(11,12)13)14-5-3-2-4-6-14/h7H,2-6H2,1H3/b8-7+
InChIKeyCOOPTFXMMGZMPI-BQYQJAHWSA-N
MW237.22 g/mol
LogP2.09
Rot. Bonds2

About methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate

methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate (PubChem CID 134848242) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate
PubChem CID134848242
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Namemethyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate
SMILESCOC(=O)/C=C(/N1CCCCC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-16-9(15)7-8(10(11,12)13)14-5-3-2-4-6-14/h7H,2-6H2,1H3/b8-7+
InChIKeyCOOPTFXMMGZMPI-BQYQJAHWSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 52.09
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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Related Compounds

ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate
CID 23236711
4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one
CID 3837159
(Z)-5,5,6,6,6-pentafluoro-4-piperidin-1-ylhex-3-en-2-one
CID 91738774
methyl 4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate
CID 71338982
methyl (Z)-4,4-dimethoxy-3-pyrrolidin-1-ylbut-2-enoate
CID 24976325
methyl (E)-3-cyclobutylbut-2-enoate
CID 89095849
methyl 3-pyrrolidin-1-yl-4-trimethylsilylbut-2-enoate
CID 71412601
[(E)-3-methoxy-3-oxoprop-1-enyl] piperidine-1-carboxylate
CID 122455766
methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate
CID 146099473
methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate
CID 103310501
tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216136
3-O-methyl 1-O-(2,2,2-trifluoroethyl) piperidine-1,3-dicarboxylate
CID 78924639

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate?
The IUPAC name of methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate (CID 134848242) is methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate.
What is the SMILES notation for methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate?
The canonical SMILES for methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate is COC(=O)/C=C(/N1CCCCC1)C(F)(F)F.
What is the InChIKey of methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate?
The InChIKey is COOPTFXMMGZMPI-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-16-9(15)7-8(10(11,12)13)14-5-3-2-4-6-14/h7H,2-6H2,1H3/b8-7+.
What are the key properties of methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate?
methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate has a molecular weight of 237.22 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate is sourced from PubChem (CID 134848242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).