tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate

C13H19F2NO4 — CID 140878878

IUPACtert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
SMILESCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C13H19F2NO4/c1-12(2,3)20-11(18)16-6-5-9(7-10(17)19-4)13(14,15)8-16/h7H,5-6,8H2,1-4H3
InChIKeyDGQFWUPOVIWAGY-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.36
Rot. Bonds1

About tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate (PubChem CID 140878878) has the molecular formula C13H19F2NO4 and a molecular weight of 291.29 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
PubChem CID140878878
Molecular FormulaC13H19F2NO4
Molecular Weight291.29 g/mol
Exact Mass291.13
IUPAC Nametert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
SMILESCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C13H19F2NO4/c1-12(2,3)20-11(18)16-6-5-9(7-10(17)19-4)13(14,15)8-16/h7H,5-6,8H2,1-4H3
InChIKeyDGQFWUPOVIWAGY-UHFFFAOYSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.36
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 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate (CID 140878878) is tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate is COC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate?
The InChIKey is DGQFWUPOVIWAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-12(2,3)20-11(18)16-6-5-9(7-10(17)19-4)13(14,15)8-16/h7H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate has a molecular weight of 291.29 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate is sourced from PubChem (CID 140878878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).