1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O4 — CID 106420916

IUPAC1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ccno1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)10(8(18)19)2-4-17(6-10)9(20)15-5-7-1-3-16-21-7/h1,3H,2,4-6H2,(H,15,20)(H,18,19)
InChIKeyMKXPINUQTLEEAM-UHFFFAOYSA-N
MW307.23 g/mol
LogP1.22
Rot. Bonds3

About 1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 106420916) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID106420916
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ccno1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)10(8(18)19)2-4-17(6-10)9(20)15-5-7-1-3-16-21-7/h1,3H,2,4-6H2,(H,15,20)(H,18,19)
InChIKeyMKXPINUQTLEEAM-UHFFFAOYSA-N
XLogP1.22
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 106420916) is 1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(NCc1ccno1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MKXPINUQTLEEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c12-11(13,14)10(8(18)19)2-4-17(6-10)9(20)15-5-7-1-3-16-21-7/h1,3H,2,4-6H2,(H,15,20)(H,18,19).
What are the key properties of 1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.23 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106420916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).