(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H15F3N4O2 — CID 122063847

IUPAC(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)c1nccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H15F3N4O2/c1-18(2)11-16-4-3-9(17-11)19-5-7(10(20)21)8(6-19)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8-/m1/s1
InChIKeyVFJIFHCMZFGQMM-HTQZYQBOSA-N
MW304.27 g/mol
LogP1.24
Rot. Bonds3

About (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063847) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063847
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)c1nccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H15F3N4O2/c1-18(2)11-16-4-3-9(17-11)19-5-7(10(20)21)8(6-19)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8-/m1/s1
InChIKeyVFJIFHCMZFGQMM-HTQZYQBOSA-N
XLogP1.24
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid hydrochloride
CID 67239180
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
7-(2-Methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118745403
(3S,4S)-4-(methoxymethyl)-1-pyrimidin-4-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 124052087
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063847) is (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CN(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-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VFJIFHCMZFGQMM-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-18(2)11-16-4-3-9(17-11)19-5-7(10(20)21)8(6-19)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).