tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate

C12H20F3NO2 — CID 125457210

IUPACtert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCN[C@@H]1C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-11(2,3)18-9(17)7-8-5-4-6-16-10(8)12(13,14)15/h8,10,16H,4-7H2,1-3H3/t8-,10+/m1/s1
InChIKeyOBFGFDWQSFIXSK-SCZZXKLOSA-N
MW267.29 g/mol
LogP2.65
Rot. Bonds2

About tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate

tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate (PubChem CID 125457210) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate
PubChem CID125457210
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Nametert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCN[C@@H]1C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-11(2,3)18-9(17)7-8-5-4-6-16-10(8)12(13,14)15/h8,10,16H,4-7H2,1-3H3/t8-,10+/m1/s1
InChIKeyOBFGFDWQSFIXSK-SCZZXKLOSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methoxy-N-methyl-2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetamide
CID 125455742
tert-butyl 2-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]acetate
CID 165062523
tert-butyl carbamate;(2S)-pyrrolidine-2-carboxylic acid
CID 69016089
tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 158785560
tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde
CID 171093384
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
2-[2-(trifluoromethyl)pyrrolidin-3-yl]acetic acid
CID 83831293
tert-butyl N-[[(2R,3S)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
CID 154442495
tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
CID 158425478
ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate
CID 178202342
ethyl 2-(trifluoromethyl)piperidine-3-carboxylate
CID 167740176
tert-butyl N-[2-(2-propan-2-ylpiperidin-3-yl)ethyl]carbamate
CID 84809179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate (CID 125457210) is tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@H]1CCCN[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate?
The InChIKey is OBFGFDWQSFIXSK-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-11(2,3)18-9(17)7-8-5-4-6-16-10(8)12(13,14)15/h8,10,16H,4-7H2,1-3H3/t8-,10+/m1/s1.
What are the key properties of tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate?
tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate has a molecular weight of 267.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate is sourced from PubChem (CID 125457210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).