2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid

C12H19NO5 — CID 81077867

IUPAC2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid
SMILESCOCCCC(C(=O)O)N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C12H19NO5/c1-12(2)7-9(14)13(11(12)17)8(10(15)16)5-4-6-18-3/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyJRRKWMIVTNYEST-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.65
Rot. Bonds6

About 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid

2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid (PubChem CID 81077867) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid
PubChem CID81077867
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid
SMILESCOCCCC(C(=O)O)N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C12H19NO5/c1-12(2)7-9(14)13(11(12)17)8(10(15)16)5-4-6-18-3/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyJRRKWMIVTNYEST-UHFFFAOYSA-N
XLogP0.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-hydroxypropanoic acid
CID 66167741
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid
CID 104962865
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-5-methoxypentanoic acid
CID 103979363
2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid
CID 55075904
3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 65298317
2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)pentanoic acid
CID 62931902
2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid
CID 81086365
2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)hexanoic acid
CID 43470102
2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide
CID 65298243
3,3-dimethyl-1-(3-oxopentan-2-yl)pyrrolidine-2,5-dione
CID 65301577
4-methyl-2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pentanoic acid
CID 43437413
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid?
The IUPAC name of 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid (CID 81077867) is 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid.
What is the SMILES notation for 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid?
The canonical SMILES for 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid is COCCCC(C(=O)O)N1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid?
The InChIKey is JRRKWMIVTNYEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2)7-9(14)13(11(12)17)8(10(15)16)5-4-6-18-3/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid?
2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-methoxypentanoic acid is sourced from PubChem (CID 81077867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).