1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H15F3N2O3 — CID 63708199

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)oc1C
InChIInChI=1S/C12H15F3N2O3/c1-7-8(2)20-9(16-7)5-17-4-3-11(6-17,10(18)19)12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyGEEHMSHALWTXBG-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.13
Rot. Bonds3

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708199) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708199
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)oc1C
InChIInChI=1S/C12H15F3N2O3/c1-7-8(2)20-9(16-7)5-17-4-3-11(6-17,10(18)19)12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyGEEHMSHALWTXBG-UHFFFAOYSA-N
XLogP2.13
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708199) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)oc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GEEHMSHALWTXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-7-8(2)20-9(16-7)5-17-4-3-11(6-17,10(18)19)12(13,14)15/h3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).