1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O3 — CID 66332456

IUPAC1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)nc(C)n1
InChIInChI=1S/C12H14F3N3O3/c1-7-16-8(5-9(17-7)21-2)18-4-3-11(6-18,10(19)20)12(13,14)15/h5H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyLFJMHSBQUCTIMU-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.64
Rot. Bonds3

About 1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 66332456) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID66332456
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)nc(C)n1
InChIInChI=1S/C12H14F3N3O3/c1-7-16-8(5-9(17-7)21-2)18-4-3-11(6-18,10(19)20)12(13,14)15/h5H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyLFJMHSBQUCTIMU-UHFFFAOYSA-N
XLogP1.64
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-5-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66333753
2-[(6-Methoxy-2-methylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258154
1-(4-Methoxy-6-methylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 115973055
1-(4-Ethoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 115974111
(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
(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

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 66332456) is 1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)nc(C)n1.
What is the InChIKey of 1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LFJMHSBQUCTIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-7-16-8(5-9(17-7)21-2)18-4-3-11(6-18,10(19)20)12(13,14)15/h5H,3-4,6H2,1-2H3,(H,19,20).
What are the key properties of 1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66332456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).