tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate

C15H23F3N2O3 — CID 146094323

IUPACtert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
SMILESC=CC(=O)N(CC(F)(F)F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23F3N2O3/c1-5-12(21)20(10-15(16,17)18)11-7-6-8-19(9-11)13(22)23-14(2,3)4/h5,11H,1,6-10H2,2-4H3
InChIKeyXXWRKSOCGAQBSZ-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate

tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate (PubChem CID 146094323) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
PubChem CID146094323
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Nametert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
SMILESC=CC(=O)N(CC(F)(F)F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23F3N2O3/c1-5-12(21)20(10-15(16,17)18)11-7-6-8-19(9-11)13(22)23-14(2,3)4/h5,11H,1,6-10H2,2-4H3
InChIKeyXXWRKSOCGAQBSZ-UHFFFAOYSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 53887779
N-[(1-tert-butoxycarbonylpiperidinyl)methyl]-N-ethyl-2,2,2-trifluoroacetamide
CID 86598992
Tert-butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 87125461
tert-butyl (2R)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 142596383
tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 167485009
Tert-butyl 4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321358
tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321772
tert-butyl (3R)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170529537
tert-butyl (3R)-4-(2-fluoroprop-2-enoyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 172367911
Tert-butyl 3-[[(E)-4-(dimethylamino)but-2-enoyl]-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
CID 146098239
Tert-butyl 2,5-dimethyl-4-prop-2-enoylpiperazine-1-carboxylate
CID 59137733
Tert-butyl 4-[ethyl(prop-2-enoyl)amino]piperidine-1-carboxylate
CID 69491269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate (CID 146094323) is tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate is C=CC(=O)N(CC(F)(F)F)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
The InChIKey is XXWRKSOCGAQBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c1-5-12(21)20(10-15(16,17)18)11-7-6-8-19(9-11)13(22)23-14(2,3)4/h5,11H,1,6-10H2,2-4H3.
What are the key properties of tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 146094323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).