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

C13H13NO5 — CID 11139950

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
SMILESCOC(=O)[C@H](CCO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO5/c1-19-13(18)10(6-7-15)14-11(16)8-4-2-3-5-9(8)12(14)17/h2-5,10,15H,6-7H2,1H3/t10-/m0/s1
InChIKeyPKDOBNRYPBTASK-JTQLQIEISA-N
MW263.25 g/mol
LogP0.21
Rot. Bonds4

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

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate (PubChem CID 11139950) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
PubChem CID11139950
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
SMILESCOC(=O)[C@H](CCO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO5/c1-19-13(18)10(6-7-15)14-11(16)8-4-2-3-5-9(8)12(14)17/h2-5,10,15H,6-7H2,1H3/t10-/m0/s1
InChIKeyPKDOBNRYPBTASK-JTQLQIEISA-N
XLogP0.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
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 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 2-(1,3-dioxoisoindol-2-yl)-7,7,7-trifluoro-6-hydroxyheptanoate
CID 146517907
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate
CID 131720213
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate (CID 11139950) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate is COC(=O)[C@H](CCO)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate?
The InChIKey is PKDOBNRYPBTASK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO5/c1-19-13(18)10(6-7-15)14-11(16)8-4-2-3-5-9(8)12(14)17/h2-5,10,15H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate has a molecular weight of 263.25 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate is sourced from PubChem (CID 11139950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).