5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid

C12H19NO4 — CID 57107781

IUPAC5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
SMILESCCC1(C)CC(=O)N(CCCCC(=O)O)C1=O
InChIInChI=1S/C12H19NO4/c1-3-12(2)8-9(14)13(11(12)17)7-5-4-6-10(15)16/h3-8H2,1-2H3,(H,15,16)
InChIKeyMXBDMEPONOBBRL-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.42
Rot. Bonds6

About 5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid

5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid (PubChem CID 57107781) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
PubChem CID57107781
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
SMILESCCC1(C)CC(=O)N(CCCCC(=O)O)C1=O
InChIInChI=1S/C12H19NO4/c1-3-12(2)8-9(14)13(11(12)17)7-5-4-6-10(15)16/h3-8H2,1-2H3,(H,15,16)
InChIKeyMXBDMEPONOBBRL-UHFFFAOYSA-N
XLogP1.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid
CID 43437456
6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 171379695
1-[3-(dibenzylamino)propyl]-3-ethyl-3-methylpyrrolidine-2,5-dione;hydrochloride
CID 67935745
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
CID 28971868
6-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)hexanoic acid
CID 43804742
12-(3,3-dimethyl-5-methylidene-2,6-dioxopiperidin-1-yl)dodecanoic acid
CID 169291208
3,3-dimethyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 65301376
5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanehydrazide
CID 65301201
3-ethyl-3-methyl-1-(morpholin-4-ylmethyl)pyrrolidine-2,5-dione
CID 70678141
5-(3,3-diethylazetidin-1-yl)pentanoic acid
CID 79694469
5-(2,2-dimethyl-4-oxopyrrolidin-1-yl)pentanoic acid
CID 163404270
4-[3-(2-carboxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]butanoic acid
CID 149034564

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The IUPAC name of 5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid (CID 57107781) is 5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid.
What is the SMILES notation for 5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The canonical SMILES for 5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid is CCC1(C)CC(=O)N(CCCCC(=O)O)C1=O.
What is the InChIKey of 5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The InChIKey is MXBDMEPONOBBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-12(2)8-9(14)13(11(12)17)7-5-4-6-10(15)16/h3-8H2,1-2H3,(H,15,16).
What are the key properties of 5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid?
5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid is sourced from PubChem (CID 57107781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).