methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

C11H14INO4 — CID 11439531

IUPACmethyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C[C@@H]2[C@H](I)[C@H]1OC(=O)C2(C)C
InChIInChI=1S/C11H14INO4/c1-11(2)6-4-5-13(10(15)16-3)8(7(6)12)17-9(11)14/h4-8H,1-3H3/t6-,7+,8-/m1/s1
InChIKeyMCEDDTMUFFPGFS-GJMOJQLCSA-N
MW351.14 g/mol
LogP1.91
Rot. Bonds

About methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (PubChem CID 11439531) has the molecular formula C11H14INO4 and a molecular weight of 351.14 g/mol. Its IUPAC name is methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
PubChem CID11439531
Molecular FormulaC11H14INO4
Molecular Weight351.14 g/mol
Exact Mass351.00
IUPAC Namemethyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C[C@@H]2[C@H](I)[C@H]1OC(=O)C2(C)C
InChIInChI=1S/C11H14INO4/c1-11(2)6-4-5-13(10(15)16-3)8(7(6)12)17-9(11)14/h4-8H,1-3H3/t6-,7+,8-/m1/s1
InChIKeyMCEDDTMUFFPGFS-GJMOJQLCSA-N
XLogP1.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 51.91
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The IUPAC name of methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (CID 11439531) is methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The canonical SMILES for methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is COC(=O)N1C=C[C@@H]2[C@H](I)[C@H]1OC(=O)C2(C)C.
What is the InChIKey of methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The InChIKey is MCEDDTMUFFPGFS-GJMOJQLCSA-N. The full InChI is InChI=1S/C11H14INO4/c1-11(2)6-4-5-13(10(15)16-3)8(7(6)12)17-9(11)14/h4-8H,1-3H3/t6-,7+,8-/m1/s1.
What are the key properties of methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate has a molecular weight of 351.14 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is sourced from PubChem (CID 11439531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).