tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate

C14H20F3NO4 — CID 164905417

IUPACtert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCOC(=O)/C=C1\CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO4/c1-13(2,3)22-12(20)18-6-5-9(8-11(19)21-4)7-10(18)14(15,16)17/h8,10H,5-7H2,1-4H3/b9-8+
InChIKeyQESUHGVOMAYXLP-CMDGGOBGSA-N
MW323.31 g/mol
LogP3.05
Rot. Bonds1

About tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 164905417) has the molecular formula C14H20F3NO4 and a molecular weight of 323.31 g/mol. Its IUPAC name is tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID164905417
Molecular FormulaC14H20F3NO4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Nametert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCOC(=O)/C=C1\CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO4/c1-13(2,3)22-12(20)18-6-5-9(8-11(19)21-4)7-10(18)14(15,16)17/h8,10H,5-7H2,1-4H3/b9-8+
InChIKeyQESUHGVOMAYXLP-CMDGGOBGSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate (CID 164905417) is tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate is COC(=O)/C=C1\CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C1.
What is the InChIKey of tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is QESUHGVOMAYXLP-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H20F3NO4/c1-13(2,3)22-12(20)18-6-5-9(8-11(19)21-4)7-10(18)14(15,16)17/h8,10H,5-7H2,1-4H3/b9-8+.
What are the key properties of tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 164905417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).