tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid

C12H20F3NO4 — CID 141216999

IUPACtert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(F)(F)F.O=C(O)N1CCCCC1
InChIInChI=1S/C6H9F3O2.C6H11NO2/c1-5(2,3)11-4(10)6(7,8)9;8-6(9)7-4-2-1-3-5-7/h1-3H3;1-5H2,(H,8,9)
InChIKeyYQZIOQBJCYIXFB-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.04
Rot. Bonds

About tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid

tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid (PubChem CID 141216999) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid
PubChem CID141216999
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Nametert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(F)(F)F.O=C(O)N1CCCCC1
InChIInChI=1S/C6H9F3O2.C6H11NO2/c1-5(2,3)11-4(10)6(7,8)9;8-6(9)7-4-2-1-3-5-7/h1-3H3;1-5H2,(H,8,9)
InChIKeyYQZIOQBJCYIXFB-UHFFFAOYSA-N
XLogP3.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
iodomethane;piperidine-1-carboxylic acid
CID 159672368
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
(2,2,2-trifluoroacetyl) piperidine-1-carboxylate
CID 87291791
tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216136
oxalic acid;piperidine-1-carboxylic acid
CID 158853542
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 95566430
(1-amino-1-fluoroethyl) piperidine-1-carboxylate
CID 156636522
tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate
CID 108864437
ditert-butyl carbonate;piperazine-1-carboxylic acid
CID 161485280
3-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 167720791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid?
The IUPAC name of tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid (CID 141216999) is tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid.
What is the SMILES notation for tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid?
The canonical SMILES for tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid is CC(C)(C)OC(=O)C(F)(F)F.O=C(O)N1CCCCC1.
What is the InChIKey of tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid?
The InChIKey is YQZIOQBJCYIXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2.C6H11NO2/c1-5(2,3)11-4(10)6(7,8)9;8-6(9)7-4-2-1-3-5-7/h1-3H3;1-5H2,(H,8,9).
What are the key properties of tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid?
tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid has a molecular weight of 299.29 g/mol, XLogP of 3.04, 0 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-trifluoroacetate;piperidine-1-carboxylic acid is sourced from PubChem (CID 141216999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).