1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3 — CID 63709449

IUPAC1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccnc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C11H12F3N3O3/c1-20-7-2-4-15-9(16-7)17-5-3-10(6-17,8(18)19)11(12,13)14/h2,4H,3,5-6H2,1H3,(H,18,19)
InChIKeySNTSWUXONIIDSR-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.33
Rot. Bonds3

About 1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709449) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709449
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccnc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C11H12F3N3O3/c1-20-7-2-4-15-9(16-7)17-5-3-10(6-17,8(18)19)11(12,13)14/h2,4H,3,5-6H2,1H3,(H,18,19)
InChIKeySNTSWUXONIIDSR-UHFFFAOYSA-N
XLogP1.33
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709449) is 1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccnc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1.
What is the InChIKey of 1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SNTSWUXONIIDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-20-7-2-4-15-9(16-7)17-5-3-10(6-17,8(18)19)11(12,13)14/h2,4H,3,5-6H2,1H3,(H,18,19).
What are the key properties of 1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).