tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H29NO4 — CID 171951429

IUPACtert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)CC=C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-5-22-16(20)10-9-13-11-14-7-6-8-15(12-13)19(14)17(21)23-18(2,3)4/h9,14-15H,5-8,10-12H2,1-4H3
InChIKeyDWZRZAMKKDMAFI-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951429) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951429
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)CC=C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-5-22-16(20)10-9-13-11-14-7-6-8-15(12-13)19(14)17(21)23-18(2,3)4/h9,14-15H,5-8,10-12H2,1-4H3
InChIKeyDWZRZAMKKDMAFI-UHFFFAOYSA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951429) is tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOC(=O)CC=C1CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DWZRZAMKKDMAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-5-22-16(20)10-9-13-11-14-7-6-8-15(12-13)19(14)17(21)23-18(2,3)4/h9,14-15H,5-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-ethoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).