methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate

C17H26N2O6 — CID 58741990

IUPACmethyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate
SMILESCOC(=O)[C@@H]1COC[C@@H]2C/C=C\C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H26N2O6/c1-17(2,3)25-16(22)18-12-8-6-5-7-11-9-24-10-13(15(21)23-4)19(11)14(12)20/h5-6,11-13H,7-10H2,1-4H3,(H,18,22)/b6-5-/t11-,12-,13-/m0/s1
InChIKeyJKCNEARPJMNFSD-GSNWTGLJSA-N
MW354.40 g/mol
LogP1.00
Rot. Bonds2

About methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate

methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate (PubChem CID 58741990) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate
PubChem CID58741990
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Namemethyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate
SMILESCOC(=O)[C@@H]1COC[C@@H]2C/C=C\C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C17H26N2O6/c1-17(2,3)25-16(22)18-12-8-6-5-7-11-9-24-10-13(15(21)23-4)19(11)14(12)20/h5-6,11-13H,7-10H2,1-4H3,(H,18,22)/b6-5-/t11-,12-,13-/m0/s1
InChIKeyJKCNEARPJMNFSD-GSNWTGLJSA-N
XLogP1.00
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate?
The IUPAC name of methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate (CID 58741990) is methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate.
What is the SMILES notation for methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate?
The canonical SMILES for methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate is COC(=O)[C@@H]1COC[C@@H]2C/C=C\C[C@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate?
The InChIKey is JKCNEARPJMNFSD-GSNWTGLJSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-17(2,3)25-16(22)18-12-8-6-5-7-11-9-24-10-13(15(21)23-4)19(11)14(12)20/h5-6,11-13H,7-10H2,1-4H3,(H,18,22)/b6-5-/t11-,12-,13-/m0/s1.
What are the key properties of methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate?
methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate is sourced from PubChem (CID 58741990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).