ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate

C9H14F3NO2 — CID 178202342

IUPACethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN[C@H]1C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-2-15-8(14)6-4-3-5-13-7(6)9(10,11)12/h6-7,13H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyQPXLWMZFNRHKIX-NKWVEPMBSA-N
MW225.21 g/mol
LogP1.48
Rot. Bonds2

About ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate

ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate (PubChem CID 178202342) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate
PubChem CID178202342
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Nameethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN[C@H]1C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-2-15-8(14)6-4-3-5-13-7(6)9(10,11)12/h6-7,13H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyQPXLWMZFNRHKIX-NKWVEPMBSA-N
XLogP1.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(trifluoromethyl)piperidine-3-carboxylate
CID 167740176
ethyl 2-propan-2-ylpiperidine-3-carboxylate
CID 83855212
methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 105450407
ethyl 3-prop-1-en-2-ylpiperidine-2-carboxylate
CID 14334512
ethyl 3-aminoazepane-4-carboxylate
CID 155145528
diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate
CID 155921196
ethyl 3-ethylpiperidine-2-carboxylate
CID 144594238
ethyl 2-(3-fluorophenyl)piperidine-3-carboxylate
CID 83855538
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate (CID 178202342) is ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN[C@H]1C(F)(F)F.
What is the InChIKey of ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate?
The InChIKey is QPXLWMZFNRHKIX-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-2-15-8(14)6-4-3-5-13-7(6)9(10,11)12/h6-7,13H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate?
ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate has a molecular weight of 225.21 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-(trifluoromethyl)piperidine-3-carboxylate is sourced from PubChem (CID 178202342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).