3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid

C12H17N3O2 — CID 63208008

IUPAC3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ncc(C)cn2)C1
InChIInChI=1S/C12H17N3O2/c1-3-12(10(16)17)4-5-15(8-12)11-13-6-9(2)7-14-11/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyUULVYDBNMKFKFH-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.48
Rot. Bonds3

About 3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 63208008) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID63208008
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ncc(C)cn2)C1
InChIInChI=1S/C12H17N3O2/c1-3-12(10(16)17)4-5-15(8-12)11-13-6-9(2)7-14-11/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyUULVYDBNMKFKFH-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid (CID 63208008) is 3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2ncc(C)cn2)C1.
What is the InChIKey of 3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is UULVYDBNMKFKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-12(10(16)17)4-5-15(8-12)11-13-6-9(2)7-14-11/h6-7H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(5-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63208008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).