1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid

C14H21NO5 — CID 18721935

IUPAC1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid
SMILESCCC(=O)CC1CC(C(=O)O)N(C(=O)C(=O)C(C)C)C1
InChIInChI=1S/C14H21NO5/c1-4-10(16)5-9-6-11(14(19)20)15(7-9)13(18)12(17)8(2)3/h8-9,11H,4-7H2,1-3H3,(H,19,20)
InChIKeyYIYSNKRRSVLFHM-UHFFFAOYSA-N
MW283.32 g/mol
LogP0.88
Rot. Bonds6

About 1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid

1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 18721935) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid
PubChem CID18721935
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid
SMILESCCC(=O)CC1CC(C(=O)O)N(C(=O)C(=O)C(C)C)C1
InChIInChI=1S/C14H21NO5/c1-4-10(16)5-9-6-11(14(19)20)15(7-9)13(18)12(17)8(2)3/h8-9,11H,4-7H2,1-3H3,(H,19,20)
InChIKeyYIYSNKRRSVLFHM-UHFFFAOYSA-N
XLogP0.88
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid (CID 18721935) is 1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid is CCC(=O)CC1CC(C(=O)O)N(C(=O)C(=O)C(C)C)C1.
What is the InChIKey of 1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YIYSNKRRSVLFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-4-10(16)5-9-6-11(14(19)20)15(7-9)13(18)12(17)8(2)3/h8-9,11H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid?
1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 283.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxobutanoyl)-4-(2-oxobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18721935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).