methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C15H17NO4 — CID 14826203

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO4/c1-9(2)8-12(15(19)20-3)16-13(17)10-6-4-5-7-11(10)14(16)18/h4-7,9,12H,8H2,1-3H3
InChIKeyFCVRGPUDVVLQRT-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.87
Rot. Bonds4

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

methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 14826203) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID14826203
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO4/c1-9(2)8-12(15(19)20-3)16-13(17)10-6-4-5-7-11(10)14(16)18/h4-7,9,12H,8H2,1-3H3
InChIKeyFCVRGPUDVVLQRT-UHFFFAOYSA-N
XLogP1.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 14826203) is methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is COC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is FCVRGPUDVVLQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(2)8-12(15(19)20-3)16-13(17)10-6-4-5-7-11(10)14(16)18/h4-7,9,12H,8H2,1-3H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 275.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 14826203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).