tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate

C13H23NO2 — CID 15418755

IUPACtert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C=C\CCC1
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)14-10-8-6-4-5-7-9-11-14/h4-5H,6-11H2,1-3H3/b5-4-
InChIKeyOIBWVJKAAQEXCF-PLNGDYQASA-N
MW225.33 g/mol
LogP3.35
Rot. Bonds

About tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate

tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate (PubChem CID 15418755) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
PubChem CID15418755
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C=C\CCC1
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)14-10-8-6-4-5-7-9-11-14/h4-5H,6-11H2,1-3H3/b5-4-
InChIKeyOIBWVJKAAQEXCF-PLNGDYQASA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl pyrrolidine-1-carboxylate;2H-triazole
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tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate
CID 154554278
tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
CID 177206758
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl azetidine-1-carboxylate;tetrabutylazanium
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate?
The IUPAC name of tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate (CID 15418755) is tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate.
What is the SMILES notation for tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate?
The canonical SMILES for tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate is CC(C)(C)OC(=O)N1CCC/C=C\CCC1.
What is the InChIKey of tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate?
The InChIKey is OIBWVJKAAQEXCF-PLNGDYQASA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)16-12(15)14-10-8-6-4-5-7-9-11-14/h4-5H,6-11H2,1-3H3/b5-4-.
What are the key properties of tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate?
tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate is sourced from PubChem (CID 15418755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).