butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate

C12H18F3NO3 — CID 601862

IUPACbutan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
SMILESCCC(C)OC(=O)C1CCCCN1C(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-3-8(2)19-10(17)9-6-4-5-7-16(9)11(18)12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyWPEYTXDPQFFBSD-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.27
Rot. Bonds3

About butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate

butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate (PubChem CID 601862) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
PubChem CID601862
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Namebutan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
SMILESCCC(C)OC(=O)C1CCCCN1C(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-3-8(2)19-10(17)9-6-4-5-7-16(9)11(18)12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyWPEYTXDPQFFBSD-UHFFFAOYSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 22953695
1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 62735060
1-[2-(2-aminoacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 115006809
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87975279
2,2,3,3,3-pentafluoropropyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 91724240
[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 122584195
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 142656009
ethyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
CID 86238608
1-(2-butylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 162620815
propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
CID 91979210
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110347483
octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 18611381

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate?
The IUPAC name of butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate (CID 601862) is butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate.
What is the SMILES notation for butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate?
The canonical SMILES for butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate is CCC(C)OC(=O)C1CCCCN1C(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate?
The InChIKey is WPEYTXDPQFFBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-3-8(2)19-10(17)9-6-4-5-7-16(9)11(18)12(13,14)15/h8-9H,3-7H2,1-2H3.
What are the key properties of butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate?
butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate is sourced from PubChem (CID 601862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).