[(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite

C12H22INO2 — CID 170107920

IUPAC[(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite
SMILESC=CCCOCCCN1CCC[C@H]1COI
InChIInChI=1S/C12H22INO2/c1-2-3-9-15-10-5-8-14-7-4-6-12(14)11-16-13/h2,12H,1,3-11H2/t12-/m0/s1
InChIKeyFPVRIEJEWOZFLY-LBPRGKRZSA-N
MW339.22 g/mol
LogP2.80
Rot. Bonds9

About [(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite

[(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite (PubChem CID 170107920) has the molecular formula C12H22INO2 and a molecular weight of 339.22 g/mol. Its IUPAC name is [(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite.

Molecular Properties

Compound Name[(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite
PubChem CID170107920
Molecular FormulaC12H22INO2
Molecular Weight339.22 g/mol
Exact Mass339.07
IUPAC Name[(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite
SMILESC=CCCOCCCN1CCC[C@H]1COI
InChIInChI=1S/C12H22INO2/c1-2-3-9-15-10-5-8-14-7-4-6-12(14)11-16-13/h2,12H,1,3-11H2/t12-/m0/s1
InChIKeyFPVRIEJEWOZFLY-LBPRGKRZSA-N
XLogP2.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2S)-2-ethenyl-1-(3-ethoxypropyl)pyrrolidine
CID 156885523
1-(1-hept-6-enylpyrrolidin-2-yl)-N-methylmethanamine
CID 107008070
[(2S)-1-methylpyrrolidin-2-yl]methyl hypoiodite
CID 149141238
2-but-3-enyl-1-propylpyrrolidine
CID 155306373
1-(1-pent-4-enylpiperidin-2-yl)propan-2-ol
CID 114338062
2-(1-hept-6-enylpiperidin-2-yl)ethanol
CID 107010082
N-(2-but-3-enoxyethyl)-2-(1-methylpiperidin-2-yl)ethanamine
CID 106401471
2-(3-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]pyrrolidine
CID 103413123
2-(3-chloropropyl)-1-[3-(2-methoxyethoxy)propyl]pyrrolidine
CID 103413024
1-butyl-2-ethenylpyrrolidine
CID 11332575
2-(fluoromethyl)-1-(3-iodopropyl)pyrrolidine
CID 131219742
1-(3-bromopropyl)-2-(methoxymethyl)pyrrolidine
CID 165463199

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite?
The IUPAC name of [(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite (CID 170107920) is [(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite.
What is the SMILES notation for [(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite?
The canonical SMILES for [(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite is C=CCCOCCCN1CCC[C@H]1COI.
What is the InChIKey of [(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite?
The InChIKey is FPVRIEJEWOZFLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22INO2/c1-2-3-9-15-10-5-8-14-7-4-6-12(14)11-16-13/h2,12H,1,3-11H2/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite?
[(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite has a molecular weight of 339.22 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-but-3-enoxypropyl)pyrrolidin-2-yl]methyl hypoiodite is sourced from PubChem (CID 170107920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).