tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate

C13H21NO4 — CID 10515172

IUPACtert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@H]1/C=C\CCCC(=O)N1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)17-9-10-7-5-4-6-8-11(15)14-10/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,15)/b7-5-/t10-/m1/s1
InChIKeyXUXBZYBFYIVROF-ONRRBMGISA-N
MW255.31 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate

tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate (PubChem CID 10515172) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate.

Molecular Properties

Compound Nametert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate
PubChem CID10515172
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@H]1/C=C\CCCC(=O)N1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)17-9-10-7-5-4-6-8-11(15)14-10/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,15)/b7-5-/t10-/m1/s1
InChIKeyXUXBZYBFYIVROF-ONRRBMGISA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate 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 [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate?
The IUPAC name of tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate (CID 10515172) is tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate.
What is the SMILES notation for tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate?
The canonical SMILES for tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate is CC(C)(C)OC(=O)OC[C@H]1/C=C\CCCC(=O)N1.
What is the InChIKey of tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate?
The InChIKey is XUXBZYBFYIVROF-ONRRBMGISA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)17-9-10-7-5-4-6-8-11(15)14-10/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,15)/b7-5-/t10-/m1/s1.
What are the key properties of tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate?
tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate has a molecular weight of 255.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate is sourced from PubChem (CID 10515172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).