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

C13H21F3N2O3 — CID 23450126

IUPACtert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNC(=O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)18-7-5-4-6-9(18)8-17-10(19)13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)
InChIKeyZGWVUGOBLJOSHT-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.45
Rot. Bonds2

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

tert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 23450126) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is tert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
PubChem CID23450126
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nametert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNC(=O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)18-7-5-4-6-9(18)8-17-10(19)13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)
InChIKeyZGWVUGOBLJOSHT-UHFFFAOYSA-N
XLogP2.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (CID 23450126) is tert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is ZGWVUGOBLJOSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)18-7-5-4-6-9(18)8-17-10(19)13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 23450126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).