1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H13F3N2O4 — CID 63709785

IUPAC1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O4/c1-6-8(7(2)21-16-6)9(18)17-4-3-11(5-17,10(19)20)12(13,14)15/h3-5H2,1-2H3,(H,19,20)
InChIKeyRQSBWRKBEQQTOB-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.77
Rot. Bonds2

About 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709785) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709785
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O4/c1-6-8(7(2)21-16-6)9(18)17-4-3-11(5-17,10(19)20)12(13,14)15/h3-5H2,1-2H3,(H,19,20)
InChIKeyRQSBWRKBEQQTOB-UHFFFAOYSA-N
XLogP1.77
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709785) is 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1noc(C)c1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RQSBWRKBEQQTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-6-8(7(2)21-16-6)9(18)17-4-3-11(5-17,10(19)20)12(13,14)15/h3-5H2,1-2H3,(H,19,20).
What are the key properties of 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).