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

C12H18F3NO3 — CID 95566430

IUPACtert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-11(2,3)19-10(18)16-6-4-5-8(7-16)9(17)12(13,14)15/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyWUIDPMIFPWKNKG-QMMMGPOBSA-N
MW281.27 g/mol
LogP2.76
Rot. Bonds1

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

tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate (PubChem CID 95566430) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
PubChem CID95566430
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Nametert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-11(2,3)19-10(18)16-6-4-5-8(7-16)9(17)12(13,14)15/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyWUIDPMIFPWKNKG-QMMMGPOBSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 171085627
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[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium chloride
CID 86767264
tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
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tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
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tert-butyl (3R)-3-(trifluoromethoxy)piperidine-1-carboxylate
CID 97109495
tert-butyl 3-(2,3-dimethylbutan-2-ylcarbamoyl)piperidine-1-carboxylate
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tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
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CID 124556161

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate (CID 95566430) is tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The InChIKey is WUIDPMIFPWKNKG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-11(2,3)19-10(18)16-6-4-5-8(7-16)9(17)12(13,14)15/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate is sourced from PubChem (CID 95566430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).