tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate

C18H30F3N3O3 — CID 146098239

IUPACtert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
SMILESCN(C)C/C=C/C(=O)N(CC(F)(F)F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30F3N3O3/c1-17(2,3)27-16(26)23-11-6-8-14(12-23)24(13-18(19,20)21)15(25)9-7-10-22(4)5/h7,9,14H,6,8,10-13H2,1-5H3/b9-7+
InChIKeyHOGNHQTYRDJGPY-VQHVLOKHSA-N
MW393.45 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate

tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate (PubChem CID 146098239) has the molecular formula C18H30F3N3O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
PubChem CID146098239
Molecular FormulaC18H30F3N3O3
Molecular Weight393.45 g/mol
Exact Mass393.22
IUPAC Nametert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
SMILESCN(C)C/C=C/C(=O)N(CC(F)(F)F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30F3N3O3/c1-17(2,3)27-16(26)23-11-6-8-14(12-23)24(13-18(19,20)21)15(25)9-7-10-22(4)5/h7,9,14H,6,8,10-13H2,1-5H3/b9-7+
InChIKeyHOGNHQTYRDJGPY-VQHVLOKHSA-N
XLogP2.89
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)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 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate (CID 146098239) is tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate is CN(C)C/C=C/C(=O)N(CC(F)(F)F)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
The InChIKey is HOGNHQTYRDJGPY-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H30F3N3O3/c1-17(2,3)27-16(26)23-11-6-8-14(12-23)24(13-18(19,20)21)15(25)9-7-10-22(4)5/h7,9,14H,6,8,10-13H2,1-5H3/b9-7+.
What are the key properties of tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 146098239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).