tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate

C12H18F3NO3 — CID 102216136

IUPACtert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-11(2,3)19-9(17)8-5-4-6-16(7-8)10(18)12(13,14)15/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyPTPHXKDGORUONC-MRVPVSSYSA-N
MW281.27 g/mol
LogP2.13
Rot. Bonds1

About tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate

tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate (PubChem CID 102216136) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
PubChem CID102216136
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Nametert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-11(2,3)19-9(17)8-5-4-6-16(7-8)10(18)12(13,14)15/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyPTPHXKDGORUONC-MRVPVSSYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate (CID 102216136) is tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
The InChIKey is PTPHXKDGORUONC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-11(2,3)19-9(17)8-5-4-6-16(7-8)10(18)12(13,14)15/h8H,4-7H2,1-3H3/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 102216136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).