(2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid

C13H19N3O2 — CID 91832281

IUPAC(2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCCc1ncc(CN2CCC[C@@]2(C)C(=O)O)cn1
InChIInChI=1S/C13H19N3O2/c1-3-11-14-7-10(8-15-11)9-16-6-4-5-13(16,2)12(17)18/h7-8H,3-6,9H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyRMRDCLVAUKEEOI-ZDUSSCGKSA-N
MW249.31 g/mol
LogP1.48
Rot. Bonds4

About (2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 91832281) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID91832281
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCCc1ncc(CN2CCC[C@@]2(C)C(=O)O)cn1
InChIInChI=1S/C13H19N3O2/c1-3-11-14-7-10(8-15-11)9-16-6-4-5-13(16,2)12(17)18/h7-8H,3-6,9H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyRMRDCLVAUKEEOI-ZDUSSCGKSA-N
XLogP1.48
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid (CID 91832281) is (2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid is CCc1ncc(CN2CCC[C@@]2(C)C(=O)O)cn1.
What is the InChIKey of (2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is RMRDCLVAUKEEOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-11-14-7-10(8-15-11)9-16-6-4-5-13(16,2)12(17)18/h7-8H,3-6,9H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91832281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).