2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite

C17H23IN2O3S — CID 167456432

IUPAC2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite
SMILESCC(C)c1ccccc1C1(C(N)=O)CC(=O)N(COCCSI)C1
InChIInChI=1S/C17H23IN2O3S/c1-12(2)13-5-3-4-6-14(13)17(16(19)22)9-15(21)20(10-17)11-23-7-8-24-18/h3-6,12H,7-11H2,1-2H3,(H2,19,22)
InChIKeyAFBHVIBDJWAQBF-UHFFFAOYSA-N
MW462.35 g/mol
LogP2.82
Rot. Bonds8

About 2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite

2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite (PubChem CID 167456432) has the molecular formula C17H23IN2O3S and a molecular weight of 462.35 g/mol. Its IUPAC name is 2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite.

Molecular Properties

Compound Name2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite
PubChem CID167456432
Molecular FormulaC17H23IN2O3S
Molecular Weight462.35 g/mol
Exact Mass462.05
IUPAC Name2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite
SMILESCC(C)c1ccccc1C1(C(N)=O)CC(=O)N(COCCSI)C1
InChIInChI=1S/C17H23IN2O3S/c1-12(2)13-5-3-4-6-14(13)17(16(19)22)9-15(21)20(10-17)11-23-7-8-24-18/h3-6,12H,7-11H2,1-2H3,(H2,19,22)
InChIKeyAFBHVIBDJWAQBF-UHFFFAOYSA-N
XLogP2.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 167456229
1-(2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117368448
3-(2-propan-2-ylphenyl)oxetane-3-carboxylic acid
CID 167456442
1-ethyl-2-(1-hydroxycyclopropyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 166691311
3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride
CID 146265887
1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid
CID 177211093
(2,5-dioxopyrrolidin-1-yl) 2-(2-propan-2-ylphenyl)sulfanylacetate
CID 155271019
2-(2-propan-2-ylphenyl)acetamide
CID 22163985
diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate
CID 70068128
bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene
CID 66794304
1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 134530668
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 103726740

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite?
The IUPAC name of 2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite (CID 167456432) is 2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite.
What is the SMILES notation for 2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite?
The canonical SMILES for 2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite is CC(C)c1ccccc1C1(C(N)=O)CC(=O)N(COCCSI)C1.
What is the InChIKey of 2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite?
The InChIKey is AFBHVIBDJWAQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN2O3S/c1-12(2)13-5-3-4-6-14(13)17(16(19)22)9-15(21)20(10-17)11-23-7-8-24-18/h3-6,12H,7-11H2,1-2H3,(H2,19,22).
What are the key properties of 2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite?
2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite has a molecular weight of 462.35 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carbamoyl-2-oxo-4-(2-propan-2-ylphenyl)pyrrolidin-1-yl]methoxy]ethyl thiohypoiodite is sourced from PubChem (CID 167456432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).