1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C9H14F3N3O3 — CID 55227070

IUPAC1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3N3O3/c10-9(11,12)8(6(16)17)1-4-15(5-8)7(18)14-3-2-13/h1-5,13H2,(H,14,18)(H,16,17)
InChIKeyPRNGYYTUXRCHIH-UHFFFAOYSA-N
MW269.22 g/mol
LogP-0.01
Rot. Bonds3

About 1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55227070) has the molecular formula C9H14F3N3O3 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55227070
Molecular FormulaC9H14F3N3O3
Molecular Weight269.22 g/mol
Exact Mass269.10
IUPAC Name1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3N3O3/c10-9(11,12)8(6(16)17)1-4-15(5-8)7(18)14-3-2-13/h1-5,13H2,(H,14,18)(H,16,17)
InChIKeyPRNGYYTUXRCHIH-UHFFFAOYSA-N
XLogP-0.01
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55227070) is 1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is NCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PRNGYYTUXRCHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O3/c10-9(11,12)8(6(16)17)1-4-15(5-8)7(18)14-3-2-13/h1-5,13H2,(H,14,18)(H,16,17).
What are the key properties of 1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55227070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).