(4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate

C9H17IN2O4 — CID 166471628

IUPAC(4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate
SMILESCN(CCOI)C(=O)OCC1CC(O)CN1
InChIInChI=1S/C9H17IN2O4/c1-12(2-3-16-10)9(14)15-6-7-4-8(13)5-11-7/h7-8,11,13H,2-6H2,1H3
InChIKeyTYHQFFWRUSZWLK-UHFFFAOYSA-N
MW344.15 g/mol
LogP0.14
Rot. Bonds5

About (4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate

(4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate (PubChem CID 166471628) has the molecular formula C9H17IN2O4 and a molecular weight of 344.15 g/mol. Its IUPAC name is (4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate.

Molecular Properties

Compound Name(4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate
PubChem CID166471628
Molecular FormulaC9H17IN2O4
Molecular Weight344.15 g/mol
Exact Mass344.02
IUPAC Name(4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate
SMILESCN(CCOI)C(=O)OCC1CC(O)CN1
InChIInChI=1S/C9H17IN2O4/c1-12(2-3-16-10)9(14)15-6-7-4-8(13)5-11-7/h7-8,11,13H,2-6H2,1H3
InChIKeyTYHQFFWRUSZWLK-UHFFFAOYSA-N
XLogP0.14
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 20648577
1,1-Dimethylethyl (2S,4S)-2-(hydroxymethyl)-4-methoxy-1-pyrrolidinecarboxylate
CID 58985023
Tert-butyl (2r,4r)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 67223196
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 90793086
tert-butyl (2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 15117247
Tert-butyl 4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 19900165
Tert-butyl 2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 22001412
(2R,4R)-2-methyl-4-(methylcarbamoyloxy)pyrrolidine-1-carboxylic acid
CID 57003311
(2R,4S)-2-methyl-4-(methylcarbamoyloxy)pyrrolidine-1-carboxylic acid
CID 57306536
tert-Butyl (2s,4s)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58303339
tert-butyl (2S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 60009910
Butyl 4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 67033606

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate?
The IUPAC name of (4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate (CID 166471628) is (4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate.
What is the SMILES notation for (4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate?
The canonical SMILES for (4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate is CN(CCOI)C(=O)OCC1CC(O)CN1.
What is the InChIKey of (4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate?
The InChIKey is TYHQFFWRUSZWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O4/c1-12(2-3-16-10)9(14)15-6-7-4-8(13)5-11-7/h7-8,11,13H,2-6H2,1H3.
What are the key properties of (4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate?
(4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate has a molecular weight of 344.15 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypyrrolidin-2-yl)methyl N-(2-iodooxyethyl)-N-methylcarbamate is sourced from PubChem (CID 166471628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).