2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid

C12H17N3O2 — CID 115529748

IUPAC2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1nccc(CN2CCC(C(=O)O)C2C)n1
InChIInChI=1S/C12H17N3O2/c1-8-11(12(16)17)4-6-15(8)7-10-3-5-13-9(2)14-10/h3,5,8,11H,4,6-7H2,1-2H3,(H,16,17)
InChIKeyQKBVMWUEVGXKSW-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.08
Rot. Bonds3

About 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid

2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 115529748) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID115529748
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1nccc(CN2CCC(C(=O)O)C2C)n1
InChIInChI=1S/C12H17N3O2/c1-8-11(12(16)17)4-6-15(8)7-10-3-5-13-9(2)14-10/h3,5,8,11H,4,6-7H2,1-2H3,(H,16,17)
InChIKeyQKBVMWUEVGXKSW-UHFFFAOYSA-N
XLogP1.08
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-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 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 115529748) is 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid is Cc1nccc(CN2CCC(C(=O)O)C2C)n1.
What is the InChIKey of 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QKBVMWUEVGXKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-11(12(16)17)4-6-15(8)7-10-3-5-13-9(2)14-10/h3,5,8,11H,4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115529748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).