1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C13H18F3N3O4 — CID 122007317

IUPAC1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC2CCCN(CC(F)(F)F)C2=O)C1
InChIInChI=1S/C13H18F3N3O4/c14-13(15,16)7-19-4-1-2-9(10(19)20)17-12(23)18-5-3-8(6-18)11(21)22/h8-9H,1-7H2,(H,17,23)(H,21,22)
InChIKeyQNVMVSQRUYWWMN-UHFFFAOYSA-N
MW337.30 g/mol
LogP0.66
Rot. Bonds3

About 1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122007317) has the molecular formula C13H18F3N3O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is 1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122007317
Molecular FormulaC13H18F3N3O4
Molecular Weight337.30 g/mol
Exact Mass337.12
IUPAC Name1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC2CCCN(CC(F)(F)F)C2=O)C1
InChIInChI=1S/C13H18F3N3O4/c14-13(15,16)7-19-4-1-2-9(10(19)20)17-12(23)18-5-3-8(6-18)11(21)22/h8-9H,1-7H2,(H,17,23)(H,21,22)
InChIKeyQNVMVSQRUYWWMN-UHFFFAOYSA-N
XLogP0.66
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122007317) is 1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NC2CCCN(CC(F)(F)F)C2=O)C1.
What is the InChIKey of 1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QNVMVSQRUYWWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O4/c14-13(15,16)7-19-4-1-2-9(10(19)20)17-12(23)18-5-3-8(6-18)11(21)22/h8-9H,1-7H2,(H,17,23)(H,21,22).
What are the key properties of 1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 337.30 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122007317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).