(1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one

C13H18INO2 — CID 139255454

IUPAC(1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCCC1=C[C@@H]2CC[C@H](C1=O)N2C(=O)CCCI
InChIInChI=1S/C13H18INO2/c1-2-9-8-10-5-6-11(13(9)17)15(10)12(16)4-3-7-14/h8,10-11H,2-7H2,1H3/t10-,11+/m0/s1
InChIKeyYIWYYQRQOPEOMV-WDEREUQCSA-N
MW347.20 g/mol
LogP2.48
Rot. Bonds4

About (1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 139255454) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is (1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one
PubChem CID139255454
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Name(1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCCC1=C[C@@H]2CC[C@H](C1=O)N2C(=O)CCCI
InChIInChI=1S/C13H18INO2/c1-2-9-8-10-5-6-11(13(9)17)15(10)12(16)4-3-7-14/h8,10-11H,2-7H2,1H3/t10-,11+/m0/s1
InChIKeyYIWYYQRQOPEOMV-WDEREUQCSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 139255448
(1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 139255456
(1S,5R)-4-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 68636479
1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone
CID 142147242
Tert-butyl 4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 172332208
Tert-butyl 2-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 172332402
1-(9-Acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone
CID 5231284

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one (CID 139255454) is (1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one is CCC1=C[C@@H]2CC[C@H](C1=O)N2C(=O)CCCI.
What is the InChIKey of (1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is YIWYYQRQOPEOMV-WDEREUQCSA-N. The full InChI is InChI=1S/C13H18INO2/c1-2-9-8-10-5-6-11(13(9)17)15(10)12(16)4-3-7-14/h8,10-11H,2-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of (1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 347.20 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 139255454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).