1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid

C15H19F3N2O3 — CID 67455453

IUPAC1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)Oc1cc(N2CCCC2C(=O)O)ncc1C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-14(2,3)23-11-7-12(19-8-9(11)15(16,17)18)20-6-4-5-10(20)13(21)22/h7-8,10H,4-6H2,1-3H3,(H,21,22)
InChIKeyGXIQYYKQRMUSGV-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.33
Rot. Bonds3

About 1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid

1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 67455453) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID67455453
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)Oc1cc(N2CCCC2C(=O)O)ncc1C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-14(2,3)23-11-7-12(19-8-9(11)15(16,17)18)20-6-4-5-10(20)13(21)22/h7-8,10H,4-6H2,1-3H3,(H,21,22)
InChIKeyGXIQYYKQRMUSGV-UHFFFAOYSA-N
XLogP3.33
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965092
(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 145433357
(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 166155818
(2S)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 28873916
1-(6-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 61225686
(2R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 120965085
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
CID 26872050
(2S)-1-[5-(difluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 120964902
(2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122059652
(2R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122051698
(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586856

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 67455453) is 1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is CC(C)(C)Oc1cc(N2CCCC2C(=O)O)ncc1C(F)(F)F.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GXIQYYKQRMUSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-14(2,3)23-11-7-12(19-8-9(11)15(16,17)18)20-6-4-5-10(20)13(21)22/h7-8,10H,4-6H2,1-3H3,(H,21,22).
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 332.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67455453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).