2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide

C13H15I3N2O2 — CID 79028646

IUPAC2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide
SMILESO=C(CN1CCC[C@@H]1CO)Nc1c(I)cc(I)cc1I
InChIInChI=1S/C13H15I3N2O2/c14-8-4-10(15)13(11(16)5-8)17-12(20)6-18-3-1-2-9(18)7-19/h4-5,9,19H,1-3,6-7H2,(H,17,20)/t9-/m1/s1
InChIKeyJYOKBHCSWMGVNE-SECBINFHSA-N
MW611.99 g/mol
LogP2.90
Rot. Bonds4

About 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide

2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide (PubChem CID 79028646) has the molecular formula C13H15I3N2O2 and a molecular weight of 611.99 g/mol. Its IUPAC name is 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide
PubChem CID79028646
Molecular FormulaC13H15I3N2O2
Molecular Weight611.99 g/mol
Exact Mass611.83
IUPAC Name2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide
SMILESO=C(CN1CCC[C@@H]1CO)Nc1c(I)cc(I)cc1I
InChIInChI=1S/C13H15I3N2O2/c14-8-4-10(15)13(11(16)5-8)17-12(20)6-18-3-1-2-9(18)7-19/h4-5,9,19H,1-3,6-7H2,(H,17,20)/t9-/m1/s1
InChIKeyJYOKBHCSWMGVNE-SECBINFHSA-N
XLogP2.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.99
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-difluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942185
N-(2-bromo-4,6-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 71985260
N-(2,6-dimethylphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684578
2-(4-hydroxypiperidin-1-yl)-N-(2,4,6-triiodophenyl)acetamide
CID 60641561
N-(3,4-dichlorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942370
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 111496286
N-(3-aminophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 61407514
N-(2,3-dihydro-1H-inden-5-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62014172
N-(4-benzoylphenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 22447957
N-(3-fluorophenyl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62046362
N-(2-amino-4,6-dichlorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 61406947
2-(3-hydroxypyrrolidin-1-yl)-N-(2,4,6-triiodophenyl)acetamide
CID 63468164

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide (CID 79028646) is 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide is O=C(CN1CCC[C@@H]1CO)Nc1c(I)cc(I)cc1I.
What is the InChIKey of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide?
The InChIKey is JYOKBHCSWMGVNE-SECBINFHSA-N. The full InChI is InChI=1S/C13H15I3N2O2/c14-8-4-10(15)13(11(16)5-8)17-12(20)6-18-3-1-2-9(18)7-19/h4-5,9,19H,1-3,6-7H2,(H,17,20)/t9-/m1/s1.
What are the key properties of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide?
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide has a molecular weight of 611.99 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2,4,6-triiodophenyl)acetamide is sourced from PubChem (CID 79028646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).