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

C18H29NO6 — CID 10522168

IUPACtert-butyl (2R,3Z)-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\CCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO6/c1-17(2,3)24-15(21)19-13(10-8-7-9-11-14(19)20)12-23-16(22)25-18(4,5)6/h8,10,13H,7,9,11-12H2,1-6H3/b10-8-/t13-/m1/s1
InChIKeyJGPUTERRLSSEER-CHOZFAJLSA-N
MW355.43 g/mol
LogP3.81
Rot. Bonds2

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

tert-butyl (2R,3Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate (PubChem CID 10522168) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl (2R,3Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate
PubChem CID10522168
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Nametert-butyl (2R,3Z)-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\CCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO6/c1-17(2,3)24-15(21)19-13(10-8-7-9-11-14(19)20)12-23-16(22)25-18(4,5)6/h8,10,13H,7,9,11-12H2,1-6H3/b10-8-/t13-/m1/s1
InChIKeyJGPUTERRLSSEER-CHOZFAJLSA-N
XLogP3.81
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl [(2R,3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate
CID 10515172
tert-butyl [(3Z)-8-oxo-2,5,6,7-tetrahydro-1H-azocin-2-yl]methyl carbonate
CID 21633435
tert-butyl (2R,3Z)-7-azido-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate
CID 10834556
tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate
CID 11065951
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)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate (CID 10522168) is tert-butyl (2R,3Z)-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)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3Z)-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\CCCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate?
The InChIKey is JGPUTERRLSSEER-CHOZFAJLSA-N. The full InChI is InChI=1S/C18H29NO6/c1-17(2,3)24-15(21)19-13(10-8-7-9-11-14(19)20)12-23-16(22)25-18(4,5)6/h8,10,13H,7,9,11-12H2,1-6H3/b10-8-/t13-/m1/s1.
What are the key properties of tert-butyl (2R,3Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate?
tert-butyl (2R,3Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate is sourced from PubChem (CID 10522168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).