(3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid

C12H12F3N3O3 — CID 95125892

IUPAC(3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(CN2C[C@@H](C(=O)O)CC2=O)n1
InChIInChI=1S/C12H12F3N3O3/c1-6-2-8(12(13,14)15)17-9(16-6)5-18-4-7(11(20)21)3-10(18)19/h2,7H,3-5H2,1H3,(H,20,21)/t7-/m0/s1
InChIKeyQADYOIMREINESI-ZETCQYMHSA-N
MW303.24 g/mol
LogP1.24
Rot. Bonds3

About (3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95125892) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is (3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95125892
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name(3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(CN2C[C@@H](C(=O)O)CC2=O)n1
InChIInChI=1S/C12H12F3N3O3/c1-6-2-8(12(13,14)15)17-9(16-6)5-18-4-7(11(20)21)3-10(18)19/h2,7H,3-5H2,1H3,(H,20,21)/t7-/m0/s1
InChIKeyQADYOIMREINESI-ZETCQYMHSA-N
XLogP1.24
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 95125892) is (3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(C(F)(F)F)nc(CN2C[C@@H](C(=O)O)CC2=O)n1.
What is the InChIKey of (3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QADYOIMREINESI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c1-6-2-8(12(13,14)15)17-9(16-6)5-18-4-7(11(20)21)3-10(18)19/h2,7H,3-5H2,1H3,(H,20,21)/t7-/m0/s1.
What are the key properties of (3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95125892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).