2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid

C13H21NO4 — CID 65284889

IUPAC2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid
SMILESCC(CCCC(C)N1C(=O)CC(C)C1=O)C(=O)O
InChIInChI=1S/C13H21NO4/c1-8(13(17)18)5-4-6-10(3)14-11(15)7-9(2)12(14)16/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyQXTUBDPHBWPBRV-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.66
Rot. Bonds6

About 2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid

2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid (PubChem CID 65284889) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid
PubChem CID65284889
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid
SMILESCC(CCCC(C)N1C(=O)CC(C)C1=O)C(=O)O
InChIInChI=1S/C13H21NO4/c1-8(13(17)18)5-4-6-10(3)14-11(15)7-9(2)12(14)16/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyQXTUBDPHBWPBRV-UHFFFAOYSA-N
XLogP1.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylheptanoic acid
CID 103499678
2-methyl-6-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)heptanoic acid
CID 114391620
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 58728330
(2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid
CID 158047121
6-(3,5-dioxomorpholin-4-yl)-2-methylheptanoic acid
CID 65285337
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 61036684
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 61036813
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
CID 61238282
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
CID 61238292
6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid
CID 79695121
5-(2,5-dioxo-3-phenylpyrrolidin-1-yl)hexanoic acid
CID 82846688
1-(1-amino-3-methylbutan-2-yl)-3-methylpyrrolidine-2,5-dione
CID 65191994

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid?
The IUPAC name of 2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid (CID 65284889) is 2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid.
What is the SMILES notation for 2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid?
The canonical SMILES for 2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid is CC(CCCC(C)N1C(=O)CC(C)C1=O)C(=O)O.
What is the InChIKey of 2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid?
The InChIKey is QXTUBDPHBWPBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(13(17)18)5-4-6-10(3)14-11(15)7-9(2)12(14)16/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid?
2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanoic acid is sourced from PubChem (CID 65284889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).