tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate

C12H21NO2 — CID 12969197

IUPACtert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C=C\CCC1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-9-7-5-4-6-8-10-13/h4-5H,6-10H2,1-3H3/b5-4-
InChIKeyCVSIPMNQVKDOGV-PLNGDYQASA-N
MW211.31 g/mol
LogP2.96
Rot. Bonds

About tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate

tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate (PubChem CID 12969197) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate
PubChem CID12969197
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C=C\CCC1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-9-7-5-4-6-8-10-13/h4-5H,6-10H2,1-3H3/b5-4-
InChIKeyCVSIPMNQVKDOGV-PLNGDYQASA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate?
The IUPAC name of tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate (CID 12969197) is tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate.
What is the SMILES notation for tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate?
The canonical SMILES for tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate is CC(C)(C)OC(=O)N1CC/C=C\CCC1.
What is the InChIKey of tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate?
The InChIKey is CVSIPMNQVKDOGV-PLNGDYQASA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-9-7-5-4-6-8-10-13/h4-5H,6-10H2,1-3H3/b5-4-.
What are the key properties of tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate?
tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate has a molecular weight of 211.31 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate is sourced from PubChem (CID 12969197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).