3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid

C12H19NO4 — CID 81065584

IUPAC3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid
SMILESCCC(CC(=O)O)CN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C12H19NO4/c1-4-8(5-10(15)16)7-13-9(14)6-12(2,3)11(13)17/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyHSYJHWDIHWDJBG-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.27
Rot. Bonds5

About 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid

3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid (PubChem CID 81065584) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid
PubChem CID81065584
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid
SMILESCCC(CC(=O)O)CN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C12H19NO4/c1-4-8(5-10(15)16)7-13-9(14)6-12(2,3)11(13)17/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyHSYJHWDIHWDJBG-UHFFFAOYSA-N
XLogP1.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid?
The IUPAC name of 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid (CID 81065584) is 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid.
What is the SMILES notation for 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid?
The canonical SMILES for 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid is CCC(CC(=O)O)CN1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid?
The InChIKey is HSYJHWDIHWDJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-8(5-10(15)16)7-13-9(14)6-12(2,3)11(13)17/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid?
3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid is sourced from PubChem (CID 81065584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).