butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H25NO4 — CID 166549793

IUPACbutyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1C2CCC1CC(=CC(=O)OCC)C2
InChIInChI=1S/C16H25NO4/c1-3-5-8-21-16(19)17-13-6-7-14(17)10-12(9-13)11-15(18)20-4-2/h11,13-14H,3-10H2,1-2H3
InChIKeyNQLSDINJXJXCHT-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.04
Rot. Bonds5

About butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166549793) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebutyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166549793
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namebutyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1C2CCC1CC(=CC(=O)OCC)C2
InChIInChI=1S/C16H25NO4/c1-3-5-8-21-16(19)17-13-6-7-14(17)10-12(9-13)11-15(18)20-4-2/h11,13-14H,3-10H2,1-2H3
InChIKeyNQLSDINJXJXCHT-UHFFFAOYSA-N
XLogP3.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 166549793) is butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCOC(=O)N1C2CCC1CC(=CC(=O)OCC)C2.
What is the InChIKey of butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NQLSDINJXJXCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-5-8-21-16(19)17-13-6-7-14(17)10-12(9-13)11-15(18)20-4-2/h11,13-14H,3-10H2,1-2H3.
What are the key properties of butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166549793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).