N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C11H14F3N3O2 — CID 86859442

IUPACN-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCCN(CC#N)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H14F3N3O2/c1-2-16(4-3-15)10(19)8-5-9(18)17(6-8)7-11(12,13)14/h8H,2,4-7H2,1H3
InChIKeyHFIHUTRNYLTWTK-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.77
Rot. Bonds4

About N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 86859442) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID86859442
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC NameN-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCCN(CC#N)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H14F3N3O2/c1-2-16(4-3-15)10(19)8-5-9(18)17(6-8)7-11(12,13)14/h8H,2,4-7H2,1H3
InChIKeyHFIHUTRNYLTWTK-UHFFFAOYSA-N
XLogP0.77
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 86859442) is N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CCN(CC#N)C(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is HFIHUTRNYLTWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-2-16(4-3-15)10(19)8-5-9(18)17(6-8)7-11(12,13)14/h8H,2,4-7H2,1H3.
What are the key properties of N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 277.25 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 86859442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).