(3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione

C11H11IN2O2 — CID 131856025

IUPAC(3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione
SMILESO=C1CNC(=O)[C@H](Cc2ccc(I)cc2)N1
InChIInChI=1S/C11H11IN2O2/c12-8-3-1-7(2-4-8)5-9-11(16)13-6-10(15)14-9/h1-4,9H,5-6H2,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyODQBILVDSQSHEF-VIFPVBQESA-N
MW330.13 g/mol
LogP0.45
Rot. Bonds2

About (3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione

(3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione (PubChem CID 131856025) has the molecular formula C11H11IN2O2 and a molecular weight of 330.13 g/mol. Its IUPAC name is (3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione
PubChem CID131856025
Molecular FormulaC11H11IN2O2
Molecular Weight330.13 g/mol
Exact Mass329.99
IUPAC Name(3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione
SMILESO=C1CNC(=O)[C@H](Cc2ccc(I)cc2)N1
InChIInChI=1S/C11H11IN2O2/c12-8-3-1-7(2-4-8)5-9-11(16)13-6-10(15)14-9/h1-4,9H,5-6H2,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyODQBILVDSQSHEF-VIFPVBQESA-N
XLogP0.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-benzylpiperazine-2,5-dione
CID 928691
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 154446648
3-[(4-iodophenyl)methyl]piperidin-2-one
CID 104679212
2-[(3S,6S,9S,15S,18S,21S)-3,15-bis(2-amino-2-oxoethyl)-6,21-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]acetamide
CID 71714250
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 10701541
2-[(2S,5S,8S,14S,17S,20S)-8,20-bis(2-amino-2-oxoethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-methyl-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetamide
CID 102453945
N-[3-[(2S,5S,8S,14R)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
CID 5289136
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513
(3R)-3-(phenylmethoxymethyl)piperazine-2,5-dione
CID 69212263
2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 11250382
(3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone
CID 102293976

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione (CID 131856025) is (3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione is O=C1CNC(=O)[C@H](Cc2ccc(I)cc2)N1.
What is the InChIKey of (3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione?
The InChIKey is ODQBILVDSQSHEF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11IN2O2/c12-8-3-1-7(2-4-8)5-9-11(16)13-6-10(15)14-9/h1-4,9H,5-6H2,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione?
(3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione has a molecular weight of 330.13 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-iodophenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 131856025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).