ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate

C13H18F3NO3 — CID 21234978

IUPACethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate
SMILESCCOC(=O)/C(C(=O)C(F)(F)F)=C(/C)N1CCCCC1
InChIInChI=1S/C13H18F3NO3/c1-3-20-12(19)10(11(18)13(14,15)16)9(2)17-7-5-4-6-8-17/h3-8H2,1-2H3/b10-9-
InChIKeyJVQQJVTXZZXUIZ-KTKRTIGZSA-N
MW293.28 g/mol
LogP2.44
Rot. Bonds4

About ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate

ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate (PubChem CID 21234978) has the molecular formula C13H18F3NO3 and a molecular weight of 293.28 g/mol. Its IUPAC name is ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate
PubChem CID21234978
Molecular FormulaC13H18F3NO3
Molecular Weight293.28 g/mol
Exact Mass293.12
IUPAC Nameethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate
SMILESCCOC(=O)/C(C(=O)C(F)(F)F)=C(/C)N1CCCCC1
InChIInChI=1S/C13H18F3NO3/c1-3-20-12(19)10(11(18)13(14,15)16)9(2)17-7-5-4-6-8-17/h3-8H2,1-2H3/b10-9-
InChIKeyJVQQJVTXZZXUIZ-KTKRTIGZSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate
CID 14613354
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl 2-hydroxyimino-2-piperidin-1-ylacetate
CID 53396291
ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 121234650
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
[2-ethoxy-2-oxo-1-(piperidine-1-carbonyloxy)ethyl] piperidine-1-carboxylate
CID 121305988
ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537599
ethyl 2-(azocane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537712
ethyl (E)-3-piperidin-1-ylbut-2-enoate
CID 692003
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 2-methyl-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 135193493
ethyl 2-fluoro-2-piperidin-1-ylacetate
CID 174307802

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate?
The IUPAC name of ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate (CID 21234978) is ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate is CCOC(=O)/C(C(=O)C(F)(F)F)=C(/C)N1CCCCC1.
What is the InChIKey of ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate?
The InChIKey is JVQQJVTXZZXUIZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-3-20-12(19)10(11(18)13(14,15)16)9(2)17-7-5-4-6-8-17/h3-8H2,1-2H3/b10-9-.
What are the key properties of ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate?
ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate has a molecular weight of 293.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-piperidin-1-yl-2-(2,2,2-trifluoroacetyl)but-2-enoate is sourced from PubChem (CID 21234978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).