1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

C13H14F3N3O2 — CID 19614619

IUPAC1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(C2CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)10-6-8(7-3-4-7)17-12(18-10)19-5-1-2-9(19)11(20)21/h6-7,9H,1-5H2,(H,20,21)
InChIKeyJRKYPQASRSOLIZ-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.43
Rot. Bonds3

About 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 19614619) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID19614619
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(C2CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)10-6-8(7-3-4-7)17-12(18-10)19-5-1-2-9(19)11(20)21/h6-7,9H,1-5H2,(H,20,21)
InChIKeyJRKYPQASRSOLIZ-UHFFFAOYSA-N
XLogP2.43
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (CID 19614619) is 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1nc(C2CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is JRKYPQASRSOLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)10-6-8(7-3-4-7)17-12(18-10)19-5-1-2-9(19)11(20)21/h6-7,9H,1-5H2,(H,20,21).
What are the key properties of 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 301.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19614619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).