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

C12H13IN2O4 — CID 11552555

IUPACmethyl (1R,5S)-5-cyano-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C[C@]2(C#N)C(I)[C@H]1OC(=O)C2(C)C
InChIInChI=1S/C12H13IN2O4/c1-11(2)9(16)19-8-7(13)12(11,6-14)4-5-15(8)10(17)18-3/h4-5,7-8H,1-3H3/t7?,8-,12+/m1/s1
InChIKeyHGHPUAAXGDZUQP-RDNCKJRISA-N
MW376.15 g/mol
LogP1.80
Rot. Bonds

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

methyl (1R,5S)-5-cyano-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (PubChem CID 11552555) has the molecular formula C12H13IN2O4 and a molecular weight of 376.15 g/mol. Its IUPAC name is methyl (1R,5S)-5-cyano-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)-5-cyano-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
PubChem CID11552555
Molecular FormulaC12H13IN2O4
Molecular Weight376.15 g/mol
Exact Mass375.99
IUPAC Namemethyl (1R,5S)-5-cyano-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C[C@]2(C#N)C(I)[C@H]1OC(=O)C2(C)C
InChIInChI=1S/C12H13IN2O4/c1-11(2)9(16)19-8-7(13)12(11,6-14)4-5-15(8)10(17)18-3/h4-5,7-8H,1-3H3/t7?,8-,12+/m1/s1
InChIKeyHGHPUAAXGDZUQP-RDNCKJRISA-N
XLogP1.80
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.15
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5-cyano-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)-5-cyano-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (CID 11552555) is methyl (1R,5S)-5-cyano-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)-5-cyano-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)-5-cyano-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@]2(C#N)C(I)[C@H]1OC(=O)C2(C)C.
What is the InChIKey of methyl (1R,5S)-5-cyano-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The InChIKey is HGHPUAAXGDZUQP-RDNCKJRISA-N. The full InChI is InChI=1S/C12H13IN2O4/c1-11(2)9(16)19-8-7(13)12(11,6-14)4-5-15(8)10(17)18-3/h4-5,7-8H,1-3H3/t7?,8-,12+/m1/s1.
What are the key properties of methyl (1R,5S)-5-cyano-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
methyl (1R,5S)-5-cyano-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate has a molecular weight of 376.15 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-cyano-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is sourced from PubChem (CID 11552555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).