1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H10F3N3O3 — CID 137015817

IUPAC1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C10H10F3N3O3/c11-10(12,13)9(8(18)19)1-2-16(4-9)6-3-7(17)15-5-14-6/h3,5H,1-2,4H2,(H,18,19)(H,14,15,17)
InChIKeyLLEMMUWMFSBTGM-UHFFFAOYSA-N
MW277.20 g/mol
LogP0.61
Rot. Bonds2

About 1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 137015817) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is 1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID137015817
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Name1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C10H10F3N3O3/c11-10(12,13)9(8(18)19)1-2-16(4-9)6-3-7(17)15-5-14-6/h3,5H,1-2,4H2,(H,18,19)(H,14,15,17)
InChIKeyLLEMMUWMFSBTGM-UHFFFAOYSA-N
XLogP0.61
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 137015817) is 1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of 1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LLEMMUWMFSBTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c11-10(12,13)9(8(18)19)1-2-16(4-9)6-3-7(17)15-5-14-6/h3,5H,1-2,4H2,(H,18,19)(H,14,15,17).
What are the key properties of 1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 277.20 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 137015817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).