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

C13H16INO4 — CID 11545312

IUPACmethyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESC=CCCC1C(=O)O[C@@H]2C(I)[C@H]1C=CN2C(=O)OC
InChIInChI=1S/C13H16INO4/c1-3-4-5-9-8-6-7-15(13(17)18-2)11(10(8)14)19-12(9)16/h3,6-11H,1,4-5H2,2H3/t8-,9?,10?,11+/m0/s1
InChIKeyRMTDIICCKYHLDT-IDWGSYCQSA-N
MW377.18 g/mol
LogP2.47
Rot. Bonds3

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

methyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (PubChem CID 11545312) has the molecular formula C13H16INO4 and a molecular weight of 377.18 g/mol. Its IUPAC name is methyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
PubChem CID11545312
Molecular FormulaC13H16INO4
Molecular Weight377.18 g/mol
Exact Mass377.01
IUPAC Namemethyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESC=CCCC1C(=O)O[C@@H]2C(I)[C@H]1C=CN2C(=O)OC
InChIInChI=1S/C13H16INO4/c1-3-4-5-9-8-6-7-15(13(17)18-2)11(10(8)14)19-12(9)16/h3,6-11H,1,4-5H2,2H3/t8-,9?,10?,11+/m0/s1
InChIKeyRMTDIICCKYHLDT-IDWGSYCQSA-N
XLogP2.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 52.47
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The IUPAC name of methyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (CID 11545312) is methyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The canonical SMILES for methyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is C=CCCC1C(=O)O[C@@H]2C(I)[C@H]1C=CN2C(=O)OC.
What is the InChIKey of methyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The InChIKey is RMTDIICCKYHLDT-IDWGSYCQSA-N. The full InChI is InChI=1S/C13H16INO4/c1-3-4-5-9-8-6-7-15(13(17)18-2)11(10(8)14)19-12(9)16/h3,6-11H,1,4-5H2,2H3/t8-,9?,10?,11+/m0/s1.
What are the key properties of methyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
methyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate has a molecular weight of 377.18 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-4-but-3-enyl-9-iodo-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is sourced from PubChem (CID 11545312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).