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

C18H18INO5 — CID 70663046

IUPACbenzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1/C(=C2\COC(CI)C2)O[C@@H]2CC(=O)N12
InChIInChI=1S/C18H18INO5/c19-8-13-6-12(10-23-13)17-16(20-14(21)7-15(20)25-17)18(22)24-9-11-4-2-1-3-5-11/h1-5,13,15-16H,6-10H2/b17-12+/t13?,15-,16?/m1/s1
InChIKeyGWGNBTHOPHGFDX-WXRZDVGUSA-N
MW455.25 g/mol
LogP2.16
Rot. Bonds4

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

benzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70663046) has the molecular formula C18H18INO5 and a molecular weight of 455.25 g/mol. Its IUPAC name is benzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70663046
Molecular FormulaC18H18INO5
Molecular Weight455.25 g/mol
Exact Mass455.02
IUPAC Namebenzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1/C(=C2\COC(CI)C2)O[C@@H]2CC(=O)N12
InChIInChI=1S/C18H18INO5/c19-8-13-6-12(10-23-13)17-16(20-14(21)7-15(20)25-17)18(22)24-9-11-4-2-1-3-5-11/h1-5,13,15-16H,6-10H2/b17-12+/t13?,15-,16?/m1/s1
InChIKeyGWGNBTHOPHGFDX-WXRZDVGUSA-N
XLogP2.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.25
LogP ≤ 52.16
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70663046) is benzyl (3E,5R)-3-[5-(iodomethyl)oxolan-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)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(OCc1ccccc1)C1/C(=C2\COC(CI)C2)O[C@@H]2CC(=O)N12.
What is the InChIKey of benzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GWGNBTHOPHGFDX-WXRZDVGUSA-N. The full InChI is InChI=1S/C18H18INO5/c19-8-13-6-12(10-23-13)17-16(20-14(21)7-15(20)25-17)18(22)24-9-11-4-2-1-3-5-11/h1-5,13,15-16H,6-10H2/b17-12+/t13?,15-,16?/m1/s1.
What are the key properties of benzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 455.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3E,5R)-3-[5-(iodomethyl)oxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70663046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).