tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate

C13H18F3NO3 — CID 87104404

IUPACtert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO3/c1-12(2,3)20-10(18)8-9-4-6-17(7-5-9)11(19)13(14,15)16/h8H,4-7H2,1-3H3
InChIKeyVYRVRTGCDYGSSK-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.44
Rot. Bonds1

About tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate

tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate (PubChem CID 87104404) has the molecular formula C13H18F3NO3 and a molecular weight of 293.28 g/mol. Its IUPAC name is tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate
PubChem CID87104404
Molecular FormulaC13H18F3NO3
Molecular Weight293.28 g/mol
Exact Mass293.12
IUPAC Nametert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO3/c1-12(2,3)20-10(18)8-9-4-6-17(7-5-9)11(19)13(14,15)16/h8H,4-7H2,1-3H3
InChIKeyVYRVRTGCDYGSSK-UHFFFAOYSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 10377658
tert-Butyl 4-(2-Ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 10333298
ethyl (4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 57845350
Tert-butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 58804132
Tert-butyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
CID 58804146
ethyl (E)-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate
CID 60083796
(4Z)-4-(2-ethoxy-2-oxoethylidene)-3,3-difluoropiperidine-1-carboxylic acid
CID 69671838
4-(2-Ethoxy-2-oxoethylidene)-3,3-difluoropiperidine-1-carboxylic acid
CID 69671840
CID 70879987
CID 70879987
Ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 70973501
Ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate
CID 72643756
Methyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 78024834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate?
The IUPAC name of tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate (CID 87104404) is tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate.
What is the SMILES notation for tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate?
The canonical SMILES for tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate is CC(C)(C)OC(=O)C=C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate?
The InChIKey is VYRVRTGCDYGSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-12(2,3)20-10(18)8-9-4-6-17(7-5-9)11(19)13(14,15)16/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate?
tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate has a molecular weight of 293.28 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-ylidene]acetate is sourced from PubChem (CID 87104404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).