(3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O2 — CID 122063825

IUPAC(3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C11H12F3N3O2/c1-6-15-3-2-9(16-6)17-4-7(10(18)19)8(5-17)11(12,13)14/h2-3,7-8H,4-5H2,1H3,(H,18,19)/t7-,8-/m1/s1
InChIKeyQRNYSVBAVGREBV-HTQZYQBOSA-N
MW275.23 g/mol
LogP1.48
Rot. Bonds2

About (3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063825) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is (3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063825
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name(3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C11H12F3N3O2/c1-6-15-3-2-9(16-6)17-4-7(10(18)19)8(5-17)11(12,13)14/h2-3,7-8H,4-5H2,1H3,(H,18,19)/t7-,8-/m1/s1
InChIKeyQRNYSVBAVGREBV-HTQZYQBOSA-N
XLogP1.48
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Pyrimidin-2-yl)propanoic acid
CID 5152885
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid hydrochloride
CID 67239180
2,2-Difluoro-2-(pyrimidin-2-yl)acetic acid
CID 84654803
4-(Methoxymethyl)-1-(pyrimidin-2-YL)pyrrolidine-3-carboxylic acid
CID 110203474
rac-methyl (3R,4R)-4-methyl-1-[(pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylate
CID 122163407
1-((4-Amino-2-methylpyrimidin-5-yl)methyl)pyrrolidine-3-carboxylic acid
CID 166434688
2-(Pyrimidin-2-yl)propanoic acid
CID 17937042
3-[(2-Cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid
CID 83838248
(3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 164629679
(2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
CID 164634265
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22721856
2-Methyl-3-(pyrimidin-2-YL)propanoic acid
CID 42614418

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063825) is (3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QRNYSVBAVGREBV-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-6-15-3-2-9(16-6)17-4-7(10(18)19)8(5-17)11(12,13)14/h2-3,7-8H,4-5H2,1H3,(H,18,19)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).