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

C11H16F3N3O4 — CID 63709080

IUPAC1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)NCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3N3O4/c1-7(18)15-3-4-16-9(21)17-5-2-10(6-17,8(19)20)11(12,13)14/h2-6H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyBDTSEKCABFUBKL-UHFFFAOYSA-N
MW311.26 g/mol
LogP0.17
Rot. Bonds4

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

1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709080) has the molecular formula C11H16F3N3O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709080
Molecular FormulaC11H16F3N3O4
Molecular Weight311.26 g/mol
Exact Mass311.11
IUPAC Name1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)NCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3N3O4/c1-7(18)15-3-4-16-9(21)17-5-2-10(6-17,8(19)20)11(12,13)14/h2-6H2,1H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyBDTSEKCABFUBKL-UHFFFAOYSA-N
XLogP0.17
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709080) is 1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(=O)NCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BDTSEKCABFUBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O4/c1-7(18)15-3-4-16-9(21)17-5-2-10(6-17,8(19)20)11(12,13)14/h2-6H2,1H3,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).