1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid

C12H20FNO3 — CID 119258594

IUPAC1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)C(C)CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H20FNO3/c1-8(2)9(3)6-10(15)14-5-4-12(13,7-14)11(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyOOCWLJJKJCOCND-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.69
Rot. Bonds4

About 1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258594) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258594
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)C(C)CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H20FNO3/c1-8(2)9(3)6-10(15)14-5-4-12(13,7-14)11(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyOOCWLJJKJCOCND-UHFFFAOYSA-N
XLogP1.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-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-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258594) is 1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid is CC(C)C(C)CC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is OOCWLJJKJCOCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-8(2)9(3)6-10(15)14-5-4-12(13,7-14)11(16)17/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 245.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).