tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate

C18H28N4O6 — CID 10834556

IUPACtert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC[C@H]1/C=C\CCC(N=[N+]=[N-])C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O6/c1-17(2,3)27-15(24)22-12(11-26-16(25)28-18(4,5)6)9-7-8-10-13(14(22)23)20-21-19/h7,9,12-13H,8,10-11H2,1-6H3/b9-7-/t12-,13?/m1/s1
InChIKeyPZGYMRKXQXCWMQ-OXKCCFPGSA-N
MW396.44 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate

tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate (PubChem CID 10834556) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate
PubChem CID10834556
Molecular FormulaC18H28N4O6
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Nametert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC[C@H]1/C=C\CCC(N=[N+]=[N-])C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O6/c1-17(2,3)27-15(24)22-12(11-26-16(25)28-18(4,5)6)9-7-8-10-13(14(22)23)20-21-19/h7,9,12-13H,8,10-11H2,1-6H3/b9-7-/t12-,13?/m1/s1
InChIKeyPZGYMRKXQXCWMQ-OXKCCFPGSA-N
XLogP4.10
TPSA130.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate
CID 10522168
tert-butyl (3Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate
CID 21633434

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate (CID 10834556) is tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate is CC(C)(C)OC(=O)OC[C@H]1/C=C\CCC(N=[N+]=[N-])C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate?
The InChIKey is PZGYMRKXQXCWMQ-OXKCCFPGSA-N. The full InChI is InChI=1S/C18H28N4O6/c1-17(2,3)27-15(24)22-12(11-26-16(25)28-18(4,5)6)9-7-8-10-13(14(22)23)20-21-19/h7,9,12-13H,8,10-11H2,1-6H3/b9-7-/t12-,13?/m1/s1.
What are the key properties of tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate?
tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate is sourced from PubChem (CID 10834556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).