methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate

C13H19N3O2 — CID 97188804

IUPACmethyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(c2ncnc(C)c2C)C1
InChIInChI=1S/C13H19N3O2/c1-9-10(2)14-8-15-13(9)16-5-4-11(7-16)6-12(17)18-3/h8,11H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyGBJZHEFXPCXOPY-LLVKDONJSA-N
MW249.31 g/mol
LogP1.48
Rot. Bonds3

About methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate

methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate (PubChem CID 97188804) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate
PubChem CID97188804
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namemethyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(c2ncnc(C)c2C)C1
InChIInChI=1S/C13H19N3O2/c1-9-10(2)14-8-15-13(9)16-5-4-11(7-16)6-12(17)18-3/h8,11H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyGBJZHEFXPCXOPY-LLVKDONJSA-N
XLogP1.48
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate (CID 97188804) is methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate is COC(=O)C[C@H]1CCN(c2ncnc(C)c2C)C1.
What is the InChIKey of methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate?
The InChIKey is GBJZHEFXPCXOPY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-10(2)14-8-15-13(9)16-5-4-11(7-16)6-12(17)18-3/h8,11H,4-7H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate?
methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate has a molecular weight of 249.31 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 97188804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).