methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate

C11H15NO4 — CID 101270390

IUPACmethyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c1-7(2)6-8(11(15)16-3)12-9(13)4-5-10(12)14/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1
InChIKeyCCUWAAXSOXEBTK-QMMMGPOBSA-N
MW225.24 g/mol
LogP0.50
Rot. Bonds4

About methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate

methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate (PubChem CID 101270390) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate
PubChem CID101270390
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c1-7(2)6-8(11(15)16-3)12-9(13)4-5-10(12)14/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1
InChIKeyCCUWAAXSOXEBTK-QMMMGPOBSA-N
XLogP0.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.50
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 (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate (CID 101270390) is methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N1C(=O)C=CC1=O.
What is the InChIKey of methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate?
The InChIKey is CCUWAAXSOXEBTK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7(2)6-8(11(15)16-3)12-9(13)4-5-10(12)14/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate?
methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate has a molecular weight of 225.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate is sourced from PubChem (CID 101270390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).