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

C12H15F3N2O4 — CID 66190741

IUPAC1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCc1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)no1
InChIInChI=1S/C12H15F3N2O4/c1-20-6-9-4-8(16-21-9)5-17-3-2-11(7-17,10(18)19)12(13,14)15/h4H,2-3,5-7H2,1H3,(H,18,19)
InChIKeyNJLZRRPIEZJYRP-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.66
Rot. Bonds5

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

1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 66190741) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID66190741
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCc1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)no1
InChIInChI=1S/C12H15F3N2O4/c1-20-6-9-4-8(16-21-9)5-17-3-2-11(7-17,10(18)19)12(13,14)15/h4H,2-3,5-7H2,1H3,(H,18,19)
InChIKeyNJLZRRPIEZJYRP-UHFFFAOYSA-N
XLogP1.66
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 66190741) is 1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COCc1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)no1.
What is the InChIKey of 1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NJLZRRPIEZJYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-20-6-9-4-8(16-21-9)5-17-3-2-11(7-17,10(18)19)12(13,14)15/h4H,2-3,5-7H2,1H3,(H,18,19).
What are the key properties of 1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66190741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).