3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C13H19N3O2 — CID 122052448

IUPAC3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nccc(N2CCC(C)(C(=O)O)C2)n1
InChIInChI=1S/C13H19N3O2/c1-9(2)11-14-6-4-10(15-11)16-7-5-13(3,8-16)12(17)18/h4,6,9H,5,7-8H2,1-3H3,(H,17,18)
InChIKeySHEFWEVDSIHIFX-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.90
Rot. Bonds3

About 3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 122052448) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID122052448
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nccc(N2CCC(C)(C(=O)O)C2)n1
InChIInChI=1S/C13H19N3O2/c1-9(2)11-14-6-4-10(15-11)16-7-5-13(3,8-16)12(17)18/h4,6,9H,5,7-8H2,1-3H3,(H,17,18)
InChIKeySHEFWEVDSIHIFX-UHFFFAOYSA-N
XLogP1.90
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-propan-2-ylpyrimidin-4-yl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 167781320
1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052513
5-(3-carboxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 122052353
1-(7-fluoroquinolin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052481
N,3-dimethyl-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 106322389
4-methyl-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 63124110
2-hydroxy-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 136519236
1-(6-bromoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052469
1-[5-[di(propan-2-yl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122052361
3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 122052385
1-(8-bromoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052480
1-(6-amino-2-propan-2-ylpyrimidin-4-yl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106322370

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 122052448) is 3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid is CC(C)c1nccc(N2CCC(C)(C(=O)O)C2)n1.
What is the InChIKey of 3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is SHEFWEVDSIHIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(2)11-14-6-4-10(15-11)16-7-5-13(3,8-16)12(17)18/h4,6,9H,5,7-8H2,1-3H3,(H,17,18).
What are the key properties of 3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).