[(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite

C17H23IN2O4S — CID 134565544

IUPAC[(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite
SMILESCC(=O)N[C@H](CN1CCCC1)[C@H](OSI)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23IN2O4S/c1-12(21)19-14(11-20-6-2-3-7-20)17(24-25-18)13-4-5-15-16(10-13)23-9-8-22-15/h4-5,10,14,17H,2-3,6-9,11H2,1H3,(H,19,21)/t14-,17-/m1/s1
InChIKeyNDALVJYZLZQEKP-RHSMWYFYSA-N
MW478.35 g/mol
LogP3.11
Rot. Bonds7

About [(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite

[(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite (PubChem CID 134565544) has the molecular formula C17H23IN2O4S and a molecular weight of 478.35 g/mol. Its IUPAC name is [(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite.

Molecular Properties

Compound Name[(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite
PubChem CID134565544
Molecular FormulaC17H23IN2O4S
Molecular Weight478.35 g/mol
Exact Mass478.04
IUPAC Name[(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite
SMILESCC(=O)N[C@H](CN1CCCC1)[C@H](OSI)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23IN2O4S/c1-12(21)19-14(11-20-6-2-3-7-20)17(24-25-18)13-4-5-15-16(10-13)23-9-8-22-15/h4-5,10,14,17H,2-3,6-9,11H2,1H3,(H,19,21)/t14-,17-/m1/s1
InChIKeyNDALVJYZLZQEKP-RHSMWYFYSA-N
XLogP3.11
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 70249423
N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 174085323
[(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate
CID 129295825
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate
CID 153357423
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine
CID 91152177
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate
CID 170204308
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 166768187
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531065
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
CID 46196108
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-methylheptanamide
CID 70270976
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate
CID 153357467

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite?
The IUPAC name of [(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite (CID 134565544) is [(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite.
What is the SMILES notation for [(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite?
The canonical SMILES for [(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite is CC(=O)N[C@H](CN1CCCC1)[C@H](OSI)c1ccc2c(c1)OCCO2.
What is the InChIKey of [(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite?
The InChIKey is NDALVJYZLZQEKP-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H23IN2O4S/c1-12(21)19-14(11-20-6-2-3-7-20)17(24-25-18)13-4-5-15-16(10-13)23-9-8-22-15/h4-5,10,14,17H,2-3,6-9,11H2,1H3,(H,19,21)/t14-,17-/m1/s1.
What are the key properties of [(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite?
[(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite has a molecular weight of 478.35 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite is sourced from PubChem (CID 134565544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).