1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O2 — CID 55227073

IUPAC1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ncccn2)C1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)10(9(18)19)2-5-17(7-10)6-8-15-3-1-4-16-8/h1,3-4H,2,5-7H2,(H,18,19)
InChIKeyKXQAJPMIAPUFHF-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.32
Rot. Bonds3

About 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55227073) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55227073
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ncccn2)C1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)10(9(18)19)2-5-17(7-10)6-8-15-3-1-4-16-8/h1,3-4H,2,5-7H2,(H,18,19)
InChIKeyKXQAJPMIAPUFHF-UHFFFAOYSA-N
XLogP1.32
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Pyrimidin-2-yl)propanoic acid
CID 5152885
2,2-Difluoro-2-(pyrimidin-2-yl)acetic acid
CID 84654803
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
(3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 164629679
2-Methyl-3-(pyrimidin-2-YL)propanoic acid
CID 42614418
1-[2-(Trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 43829379
1-(Pyrimidin-2-yl)cyclopropane-1-carboxylic acid
CID 91663958
3,3-Difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid
CID 135382829
3-Fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 142475908
4-Fluoro-1-pyrimidin-2-ylpiperidine-4-carboxylic acid
CID 142475990
4,4,4-Trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
CID 63067208

Frequently Asked Questions

What is the IUPAC name of 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55227073) is 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2ncccn2)C1.
What is the InChIKey of 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KXQAJPMIAPUFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-11(13,14)10(9(18)19)2-5-17(7-10)6-8-15-3-1-4-16-8/h1,3-4H,2,5-7H2,(H,18,19).
What are the key properties of 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55227073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).