(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol

C12H16INO3 — CID 44568502

IUPAC(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc(I)cc1
InChIInChI=1S/C12H16INO3/c13-9-3-1-8(2-4-9)5-14-6-11(16)12(17)10(14)7-15/h1-4,10-12,15-17H,5-7H2/t10-,11+,12-/m1/s1
InChIKeyNSQLXDMHOXNTHG-GRYCIOLGSA-N
MW349.17 g/mol
LogP0.19
Rot. Bonds3

About (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol

(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol (PubChem CID 44568502) has the molecular formula C12H16INO3 and a molecular weight of 349.17 g/mol. Its IUPAC name is (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol
PubChem CID44568502
Molecular FormulaC12H16INO3
Molecular Weight349.17 g/mol
Exact Mass349.02
IUPAC Name(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc(I)cc1
InChIInChI=1S/C12H16INO3/c13-9-3-1-8(2-4-9)5-14-6-11(16)12(17)10(14)7-15/h1-4,10-12,15-17H,5-7H2/t10-,11+,12-/m1/s1
InChIKeyNSQLXDMHOXNTHG-GRYCIOLGSA-N
XLogP0.19
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol (CID 44568502) is (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol is OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc(I)cc1.
What is the InChIKey of (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol?
The InChIKey is NSQLXDMHOXNTHG-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H16INO3/c13-9-3-1-8(2-4-9)5-14-6-11(16)12(17)10(14)7-15/h1-4,10-12,15-17H,5-7H2/t10-,11+,12-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol has a molecular weight of 349.17 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 44568502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).