tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate

C16H27NO4 — CID 70972393

IUPACtert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate
SMILESCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)C(C(C)C)C1
InChIInChI=1S/C16H27NO4/c1-11(2)13-9-12(10-14(18)20-6)7-8-17(13)15(19)21-16(3,4)5/h10-11,13H,7-9H2,1-6H3
InChIKeyZOTXIZOKFJMPKW-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate

tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate (PubChem CID 70972393) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate
PubChem CID70972393
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate
SMILESCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)C(C(C)C)C1
InChIInChI=1S/C16H27NO4/c1-11(2)13-9-12(10-14(18)20-6)7-8-17(13)15(19)21-16(3,4)5/h10-11,13H,7-9H2,1-6H3
InChIKeyZOTXIZOKFJMPKW-UHFFFAOYSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.14
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 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate (CID 70972393) is tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate is COC(=O)C=C1CCN(C(=O)OC(C)(C)C)C(C(C)C)C1.
What is the InChIKey of tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is ZOTXIZOKFJMPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-11(2)13-9-12(10-14(18)20-6)7-8-17(13)15(19)21-16(3,4)5/h10-11,13H,7-9H2,1-6H3.
What are the key properties of tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate?
tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 70972393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).