tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate

C12H19F3N2O3 — CID 122163266

IUPACtert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCNCC1NC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)20-9(18)7-4-5-16-6-8(7)17-10(19)12(13,14)15/h7-8,16H,4-6H2,1-3H3,(H,17,19)
InChIKeyXRFBJLKCOZRLSF-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.98
Rot. Bonds2

About tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate

tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate (PubChem CID 122163266) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate
PubChem CID122163266
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nametert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCNCC1NC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)20-9(18)7-4-5-16-6-8(7)17-10(19)12(13,14)15/h7-8,16H,4-6H2,1-3H3,(H,17,19)
InChIKeyXRFBJLKCOZRLSF-UHFFFAOYSA-N
XLogP0.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate (CID 122163266) is tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCNCC1NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate?
The InChIKey is XRFBJLKCOZRLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-11(2,3)20-9(18)7-4-5-16-6-8(7)17-10(19)12(13,14)15/h7-8,16H,4-6H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate?
tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate is sourced from PubChem (CID 122163266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).