1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H16F3N3O4 — CID 63709801

IUPAC1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)C(=O)CNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3N3O4/c1-16(2)7(18)5-15-9(21)17-4-3-10(6-17,8(19)20)11(12,13)14/h3-6H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyBRZNCEMGKLVFRX-UHFFFAOYSA-N
MW311.26 g/mol
LogP0.12
Rot. Bonds3

About 1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709801) has the molecular formula C11H16F3N3O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709801
Molecular FormulaC11H16F3N3O4
Molecular Weight311.26 g/mol
Exact Mass311.11
IUPAC Name1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)C(=O)CNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3N3O4/c1-16(2)7(18)5-15-9(21)17-4-3-10(6-17,8(19)20)11(12,13)14/h3-6H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyBRZNCEMGKLVFRX-UHFFFAOYSA-N
XLogP0.12
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709801) is 1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CN(C)C(=O)CNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BRZNCEMGKLVFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O4/c1-16(2)7(18)5-15-9(21)17-4-3-10(6-17,8(19)20)11(12,13)14/h3-6H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).