methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate

C8H12F3NO2 — CID 99978532

IUPACmethyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1
InChIInChI=1S/C8H12F3NO2/c1-14-7(13)6-4-5(2-3-12-6)8(9,10)11/h5-6,12H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyJTJHDIGEQRHIJX-RITPCOANSA-N
MW211.18 g/mol
LogP1.09
Rot. Bonds1

About methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate

methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate (PubChem CID 99978532) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate
PubChem CID99978532
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namemethyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1
InChIInChI=1S/C8H12F3NO2/c1-14-7(13)6-4-5(2-3-12-6)8(9,10)11/h5-6,12H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyJTJHDIGEQRHIJX-RITPCOANSA-N
XLogP1.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate (CID 99978532) is methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1.
What is the InChIKey of methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate?
The InChIKey is JTJHDIGEQRHIJX-RITPCOANSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-14-7(13)6-4-5(2-3-12-6)8(9,10)11/h5-6,12H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate?
methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate has a molecular weight of 211.18 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate is sourced from PubChem (CID 99978532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).