2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione

C14H15NO4 — CID 139039322

IUPAC2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione
SMILESCC(=O)[C@@H](C)[C@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4/c1-8(9(2)16)12(17)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h3-6,8,12,17H,7H2,1-2H3/t8-,12-/m1/s1
InChIKeyYBYADCJGAHWFFA-PRHODGIISA-N
MW261.28 g/mol
LogP0.87
Rot. Bonds4

About 2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione

2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione (PubChem CID 139039322) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione
PubChem CID139039322
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione
SMILESCC(=O)[C@@H](C)[C@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4/c1-8(9(2)16)12(17)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h3-6,8,12,17H,7H2,1-2H3/t8-,12-/m1/s1
InChIKeyYBYADCJGAHWFFA-PRHODGIISA-N
XLogP0.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
CID 59923990
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
CID 71583338
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
2-[(2R)-3-iodo-2-methylpropyl]isoindole-1,3-dione
CID 10592421
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione (CID 139039322) is 2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione is CC(=O)[C@@H](C)[C@H](O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione?
The InChIKey is YBYADCJGAHWFFA-PRHODGIISA-N. The full InChI is InChI=1S/C14H15NO4/c1-8(9(2)16)12(17)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h3-6,8,12,17H,7H2,1-2H3/t8-,12-/m1/s1.
What are the key properties of 2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione?
2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione has a molecular weight of 261.28 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione is sourced from PubChem (CID 139039322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).