benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H16INO6 — CID 70663155

IUPACbenzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1OC(CI)C/C1=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H16INO6/c19-8-11-6-12(17(22)25-11)16-15(20-13(21)7-14(20)26-16)18(23)24-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b16-12+/t11?,14-,15?/m1/s1
InChIKeyROBNSNBYRBBNOO-HSDDFOLNSA-N
MW469.23 g/mol
LogP1.69
Rot. Bonds4

About benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70663155) has the molecular formula C18H16INO6 and a molecular weight of 469.23 g/mol. Its IUPAC name is benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70663155
Molecular FormulaC18H16INO6
Molecular Weight469.23 g/mol
Exact Mass469.00
IUPAC Namebenzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1OC(CI)C/C1=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C18H16INO6/c19-8-11-6-12(17(22)25-11)16-15(20-13(21)7-14(20)26-16)18(23)24-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b16-12+/t11?,14-,15?/m1/s1
InChIKeyROBNSNBYRBBNOO-HSDDFOLNSA-N
XLogP1.69
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.23
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70663155) is benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C1OC(CI)C/C1=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ROBNSNBYRBBNOO-HSDDFOLNSA-N. The full InChI is InChI=1S/C18H16INO6/c19-8-11-6-12(17(22)25-11)16-15(20-13(21)7-14(20)26-16)18(23)24-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b16-12+/t11?,14-,15?/m1/s1.
What are the key properties of benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 469.23 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3E,5R)-3-[5-(iodomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70663155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).