tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate

C15H25F3N2O3 — CID 167485009

IUPACtert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCCN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C15H25F3N2O3/c1-5-19(12(21)15(16,17)18)10-11-8-6-7-9-20(11)13(22)23-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyJSACALZANYSEKG-NSHDSACASA-N
MW338.37 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 167485009) has the molecular formula C15H25F3N2O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
PubChem CID167485009
Molecular FormulaC15H25F3N2O3
Molecular Weight338.37 g/mol
Exact Mass338.18
IUPAC Nametert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCCN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C15H25F3N2O3/c1-5-19(12(21)15(16,17)18)10-11-8-6-7-9-20(11)13(22)23-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyJSACALZANYSEKG-NSHDSACASA-N
XLogP3.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (CID 167485009) is tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is CCN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is JSACALZANYSEKG-NSHDSACASA-N. The full InChI is InChI=1S/C15H25F3N2O3/c1-5-19(12(21)15(16,17)18)10-11-8-6-7-9-20(11)13(22)23-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167485009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).