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

C13H16F3N3O2 — CID 122063869

IUPAC(3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C13H16F3N3O2/c1-7(2)11-17-4-3-10(18-11)19-5-8(12(20)21)9(6-19)13(14,15)16/h3-4,7-9H,5-6H2,1-2H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyZIPYUVMMEMDZIG-RKDXNWHRSA-N
MW303.28 g/mol
LogP2.30
Rot. Bonds3

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

(3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063869) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063869
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C13H16F3N3O2/c1-7(2)11-17-4-3-10(18-11)19-5-8(12(20)21)9(6-19)13(14,15)16/h3-4,7-9H,5-6H2,1-2H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyZIPYUVMMEMDZIG-RKDXNWHRSA-N
XLogP2.30
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
1-[2-(Trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 43829379
3-Fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 142475908
4-Fluoro-1-pyrimidin-4-ylpiperidine-4-carboxylic acid
CID 142475934
3,3,4-Trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid
CID 168838990

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063869) is (3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)c1nccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZIPYUVMMEMDZIG-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-7(2)11-17-4-3-10(18-11)19-5-8(12(20)21)9(6-19)13(14,15)16/h3-4,7-9H,5-6H2,1-2H3,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-propan-2-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).