tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C13H18F3N3O3 — CID 86641910

IUPACtert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O3/c1-11(2,3)22-10(21)19-6-4-12(8-17,5-7-19)18-9(20)13(14,15)16/h4-7H2,1-3H3,(H,18,20)
InChIKeyDNISAVDKJKYXOM-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.96
Rot. Bonds1

About tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 86641910) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID86641910
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Nametert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O3/c1-11(2,3)22-10(21)19-6-4-12(8-17,5-7-19)18-9(20)13(14,15)16/h4-7H2,1-3H3,(H,18,20)
InChIKeyDNISAVDKJKYXOM-UHFFFAOYSA-N
XLogP1.96
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate 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 tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 86641910) is tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is DNISAVDKJKYXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-11(2,3)22-10(21)19-6-4-12(8-17,5-7-19)18-9(20)13(14,15)16/h4-7H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 321.30 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 86641910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).