(2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine

C12H18INO — CID 138969638

IUPAC(2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1CC1C=CC=C1I
InChIInChI=1S/C12H18INO/c1-15-9-11-5-3-7-14(11)8-10-4-2-6-12(10)13/h2,4,6,10-11H,3,5,7-9H2,1H3/t10?,11-/m0/s1
InChIKeyBWFSDGPLOUMLGQ-DTIOYNMSSA-N
MW319.19 g/mol
LogP2.60
Rot. Bonds4

About (2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine

(2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine (PubChem CID 138969638) has the molecular formula C12H18INO and a molecular weight of 319.19 g/mol. Its IUPAC name is (2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine
PubChem CID138969638
Molecular FormulaC12H18INO
Molecular Weight319.19 g/mol
Exact Mass319.04
IUPAC Name(2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1CC1C=CC=C1I
InChIInChI=1S/C12H18INO/c1-15-9-11-5-3-7-14(11)8-10-4-2-6-12(10)13/h2,4,6,10-11H,3,5,7-9H2,1H3/t10?,11-/m0/s1
InChIKeyBWFSDGPLOUMLGQ-DTIOYNMSSA-N
XLogP2.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine 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 (2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine (CID 138969638) is (2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine is COC[C@@H]1CCCN1CC1C=CC=C1I.
What is the InChIKey of (2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine?
The InChIKey is BWFSDGPLOUMLGQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H18INO/c1-15-9-11-5-3-7-14(11)8-10-4-2-6-12(10)13/h2,4,6,10-11H,3,5,7-9H2,1H3/t10?,11-/m0/s1.
What are the key properties of (2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine?
(2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine has a molecular weight of 319.19 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-iodocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 138969638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).