1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O3 — CID 66318113

IUPAC1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C12H14F3N3O3/c1-2-21-9-5-8(16-7-17-9)18-4-3-11(6-18,10(19)20)12(13,14)15/h5,7H,2-4,6H2,1H3,(H,19,20)
InChIKeySUGYDYRBCBKZOJ-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.72
Rot. Bonds4

About 1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 66318113) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID66318113
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C12H14F3N3O3/c1-2-21-9-5-8(16-7-17-9)18-4-3-11(6-18,10(19)20)12(13,14)15/h5,7H,2-4,6H2,1H3,(H,19,20)
InChIKeySUGYDYRBCBKZOJ-UHFFFAOYSA-N
XLogP1.72
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 66318113) is 1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCOc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1.
What is the InChIKey of 1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SUGYDYRBCBKZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-2-21-9-5-8(16-7-17-9)18-4-3-11(6-18,10(19)20)12(13,14)15/h5,7H,2-4,6H2,1H3,(H,19,20).
What are the key properties of 1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66318113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).