1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C14H19F3N2O5 — CID 141301654

IUPAC1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#CN1C(CC2CCOCC2)CCC1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O3.C2HF3O2/c13-8-14-10(1-2-11(14)12(15)16)7-9-3-5-17-6-4-9;3-2(4,5)1(6)7/h9-11H,1-7H2,(H,15,16);(H,6,7)
InChIKeyVLODRICGDXBBIL-UHFFFAOYSA-N
MW352.31 g/mol
LogP1.84
Rot. Bonds3

About 1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 141301654) has the molecular formula C14H19F3N2O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is 1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID141301654
Molecular FormulaC14H19F3N2O5
Molecular Weight352.31 g/mol
Exact Mass352.12
IUPAC Name1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#CN1C(CC2CCOCC2)CCC1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O3.C2HF3O2/c13-8-14-10(1-2-11(14)12(15)16)7-9-3-5-17-6-4-9;3-2(4,5)1(6)7/h9-11H,1-7H2,(H,15,16);(H,6,7)
InChIKeyVLODRICGDXBBIL-UHFFFAOYSA-N
XLogP1.84
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic 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-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 141301654) is 1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is N#CN1C(CC2CCOCC2)CCC1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VLODRICGDXBBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3.C2HF3O2/c13-8-14-10(1-2-11(14)12(15)16)7-9-3-5-17-6-4-9;3-2(4,5)1(6)7/h9-11H,1-7H2,(H,15,16);(H,6,7).
What are the key properties of 1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 352.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 141301654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).