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

C15H15NO4 — CID 101259042

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
SMILESC=C(C)C[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO4/c1-9(2)8-12(15(19)20-3)16-13(17)10-6-4-5-7-11(10)14(16)18/h4-7,12H,1,8H2,2-3H3/t12-/m0/s1
InChIKeyRNGZOACNHIRYCN-LBPRGKRZSA-N
MW273.29 g/mol
LogP1.79
Rot. Bonds4

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

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate (PubChem CID 101259042) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
PubChem CID101259042
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
SMILESC=C(C)C[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO4/c1-9(2)8-12(15(19)20-3)16-13(17)10-6-4-5-7-11(10)14(16)18/h4-7,12H,1,8H2,2-3H3/t12-/m0/s1
InChIKeyRNGZOACNHIRYCN-LBPRGKRZSA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.79
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

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
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)heptanoate
CID 101207744
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
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-methylidenepentanoate
CID 10912681
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864
methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate
CID 102466667
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-methylpent-4-enoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate (CID 101259042) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate is C=C(C)C[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate?
The InChIKey is RNGZOACNHIRYCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15NO4/c1-9(2)8-12(15(19)20-3)16-13(17)10-6-4-5-7-11(10)14(16)18/h4-7,12H,1,8H2,2-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate has a molecular weight of 273.29 g/mol, XLogP of 1.79, 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-methylpent-4-enoate is sourced from PubChem (CID 101259042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).