methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate

C13H12INO4 — CID 91667087

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
SMILESCOC(=O)[C@H](CCI)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12INO4/c1-19-13(18)10(6-7-14)15-11(16)8-4-2-3-5-9(8)12(15)17/h2-5,10H,6-7H2,1H3/t10-/m0/s1
InChIKeyXBFDZDZVEQLBFL-JTQLQIEISA-N
MW373.15 g/mol
LogP1.65
Rot. Bonds4

About methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate (PubChem CID 91667087) has the molecular formula C13H12INO4 and a molecular weight of 373.15 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
PubChem CID91667087
Molecular FormulaC13H12INO4
Molecular Weight373.15 g/mol
Exact Mass372.98
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
SMILESCOC(=O)[C@H](CCI)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12INO4/c1-19-13(18)10(6-7-14)15-11(16)8-4-2-3-5-9(8)12(15)17/h2-5,10H,6-7H2,1H3/t10-/m0/s1
InChIKeyXBFDZDZVEQLBFL-JTQLQIEISA-N
XLogP1.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
methyl 2-(1,3-dioxoisoindol-2-yl)-7,7,7-trifluoro-6-hydroxyheptanoate
CID 146517907
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate
CID 102466667
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate
CID 54174040
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate
CID 54490539

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate (CID 91667087) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate is COC(=O)[C@H](CCI)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate?
The InChIKey is XBFDZDZVEQLBFL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12INO4/c1-19-13(18)10(6-7-14)15-11(16)8-4-2-3-5-9(8)12(15)17/h2-5,10H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate has a molecular weight of 373.15 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate is sourced from PubChem (CID 91667087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).