tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate

C12H21NO2 — CID 15498025

IUPACtert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1/C=C\CCCCC1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-9-7-5-4-6-8-10-13/h7,9H,4-6,8,10H2,1-3H3/b9-7-
InChIKeyFMHHJAOPXLQFIJ-CLFYSBASSA-N
MW211.31 g/mol
LogP3.31
Rot. Bonds

About tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate

tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate (PubChem CID 15498025) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate
PubChem CID15498025
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1/C=C\CCCCC1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-9-7-5-4-6-8-10-13/h7,9H,4-6,8,10H2,1-3H3/b9-7-
InChIKeyFMHHJAOPXLQFIJ-CLFYSBASSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate?
The IUPAC name of tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate (CID 15498025) is tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate.
What is the SMILES notation for tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate?
The canonical SMILES for tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate is CC(C)(C)OC(=O)N1/C=C\CCCCC1.
What is the InChIKey of tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate?
The InChIKey is FMHHJAOPXLQFIJ-CLFYSBASSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)15-11(14)13-9-7-5-4-6-8-10-13/h7,9H,4-6,8,10H2,1-3H3/b9-7-.
What are the key properties of tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate?
tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate has a molecular weight of 211.31 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7Z)-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate is sourced from PubChem (CID 15498025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).