(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O4 — CID 122063820

IUPAC(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(OC)nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H14F3N3O4/c1-21-8-3-9(22-2)17-11(16-8)18-4-6(10(19)20)7(5-18)12(13,14)15/h3,6-7H,4-5H2,1-2H3,(H,19,20)/t6-,7-/m1/s1
InChIKeyRDNIZCJPVFEGFY-RNFRBKRXSA-N
MW321.26 g/mol
LogP1.19
Rot. Bonds4

About (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063820) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063820
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC Name(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(OC)nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H14F3N3O4/c1-21-8-3-9(22-2)17-11(16-8)18-4-6(10(19)20)7(5-18)12(13,14)15/h3,6-7H,4-5H2,1-2H3,(H,19,20)/t6-,7-/m1/s1
InChIKeyRDNIZCJPVFEGFY-RNFRBKRXSA-N
XLogP1.19
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,6-Dimethoxypyrimidin-2-yl)propanoic acid
CID 2736220
Ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate
CID 22420759
Methyl 2-fluoro-3-methyl-2-(4,6-dimethoxypyrimidin-2yl)butanoate
CID 22420766
2-Fluoro-3-methyl-2(4,6-dimethoxypyrimidin-2-yl) butanoic acid
CID 53968628
1-(4-Methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709449
1-(6-Methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66318062
1-(6-Ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66318113
1-(6-Methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66332456
2-[(4,6-Dimethoxypyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115354782
(3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063618
(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063785
(3S,4S)-1-(6-methoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063812

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063820) is (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1cc(OC)nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RDNIZCJPVFEGFY-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c1-21-8-3-9(22-2)17-11(16-8)18-4-6(10(19)20)7(5-18)12(13,14)15/h3,6-7H,4-5H2,1-2H3,(H,19,20)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).