(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H16F3N3O3 — CID 122063785

IUPAC(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1nc(C)nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1C
InChIInChI=1S/C13H16F3N3O3/c1-6-10(17-7(2)18-11(6)22-3)19-4-8(12(20)21)9(5-19)13(14,15)16/h8-9H,4-5H2,1-3H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyWJUSHNSPMXLRJC-RKDXNWHRSA-N
MW319.28 g/mol
LogP1.80
Rot. Bonds3

About (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063785) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063785
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1nc(C)nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1C
InChIInChI=1S/C13H16F3N3O3/c1-6-10(17-7(2)18-11(6)22-3)19-4-8(12(20)21)9(5-19)13(14,15)16/h8-9H,4-5H2,1-3H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyWJUSHNSPMXLRJC-RKDXNWHRSA-N
XLogP1.80
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-Methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66318062
1-(6-Methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66332456
1-(6-Methoxy-5-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66333753
(3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063618
(3S,4S)-1-(6-methoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063812
(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063820
(3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063998
(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 154756751
1-(6-Methoxypyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 66318063
1-(6-Methoxypyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 66320311
1-(6-Ethoxy-5-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 66325124
1-(6-Ethoxy-5-methylpyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 66325534

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063785) is (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1nc(C)nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1C.
What is the InChIKey of (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WJUSHNSPMXLRJC-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-6-10(17-7(2)18-11(6)22-3)19-4-8(12(20)21)9(5-19)13(14,15)16/h8-9H,4-5H2,1-3H3,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).