methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate

C13H11NO4 — CID 11096858

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
SMILESC=C[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO4/c1-3-10(13(17)18-2)14-11(15)8-6-4-5-7-9(8)12(14)16/h3-7,10H,1H2,2H3/t10-/m0/s1
InChIKeyUATOEQWGONWDLB-JTQLQIEISA-N
MW245.23 g/mol
LogP1.01
Rot. Bonds3

About methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate (PubChem CID 11096858) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
PubChem CID11096858
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
SMILESC=C[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO4/c1-3-10(13(17)18-2)14-11(15)8-6-4-5-7-9(8)12(14)16/h3-7,10H,1H2,2H3/t10-/m0/s1
InChIKeyUATOEQWGONWDLB-JTQLQIEISA-N
XLogP1.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate
CID 102031188
ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 693846
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylidenepentanoate
CID 10912681
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate
CID 100964209
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate
CID 101224489
2-[(2S)-1-methoxybut-3-en-2-yl]isoindole-1,3-dione
CID 118946025
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate
CID 54169263

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate (CID 11096858) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate is C=C[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate?
The InChIKey is UATOEQWGONWDLB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11NO4/c1-3-10(13(17)18-2)14-11(15)8-6-4-5-7-9(8)12(14)16/h3-7,10H,1H2,2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate has a molecular weight of 245.23 g/mol, XLogP of 1.01, 3 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)but-3-enoate is sourced from PubChem (CID 11096858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).