methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

C9H10INO4 — CID 11522659

IUPACmethyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C[C@H]2CC(=O)O[C@@H]1C2I
InChIInChI=1S/C9H10INO4/c1-14-9(13)11-3-2-5-4-6(12)15-8(11)7(5)10/h2-3,5,7-8H,4H2,1H3/t5-,7?,8+/m0/s1
InChIKeyLVLANAOZTRWHCC-IRAGSFCVSA-N
MW323.09 g/mol
LogP1.27
Rot. Bonds

About methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (PubChem CID 11522659) has the molecular formula C9H10INO4 and a molecular weight of 323.09 g/mol. Its IUPAC name is methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
PubChem CID11522659
Molecular FormulaC9H10INO4
Molecular Weight323.09 g/mol
Exact Mass322.97
IUPAC Namemethyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C[C@H]2CC(=O)O[C@@H]1C2I
InChIInChI=1S/C9H10INO4/c1-14-9(13)11-3-2-5-4-6(12)15-8(11)7(5)10/h2-3,5,7-8H,4H2,1H3/t5-,7?,8+/m0/s1
InChIKeyLVLANAOZTRWHCC-IRAGSFCVSA-N
XLogP1.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The IUPAC name of methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (CID 11522659) is methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The canonical SMILES for methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is COC(=O)N1C=C[C@H]2CC(=O)O[C@@H]1C2I.
What is the InChIKey of methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The InChIKey is LVLANAOZTRWHCC-IRAGSFCVSA-N. The full InChI is InChI=1S/C9H10INO4/c1-14-9(13)11-3-2-5-4-6(12)15-8(11)7(5)10/h2-3,5,7-8H,4H2,1H3/t5-,7?,8+/m0/s1.
What are the key properties of methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate has a molecular weight of 323.09 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is sourced from PubChem (CID 11522659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).