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

C17H27NO4 — CID 171951478

IUPACtert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)CC=C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-17(2,3)22-16(20)18-13-6-5-7-14(18)11-12(10-13)8-9-15(19)21-4/h8,13-14H,5-7,9-11H2,1-4H3
InChIKeyZBOHVROSTXMTNS-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.43
Rot. Bonds2

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

tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951478) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951478
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nametert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)CC=C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-17(2,3)22-16(20)18-13-6-5-7-14(18)11-12(10-13)8-9-15(19)21-4/h8,13-14H,5-7,9-11H2,1-4H3
InChIKeyZBOHVROSTXMTNS-UHFFFAOYSA-N
XLogP3.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate
CID 171951483
tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 161035412
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70031713
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 123868042
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951478) is tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate is COC(=O)CC=C1CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ZBOHVROSTXMTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-17(2,3)22-16(20)18-13-6-5-7-14(18)11-12(10-13)8-9-15(19)21-4/h8,13-14H,5-7,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).