methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate

C14H16F3NO2 — CID 99942672

IUPACmethyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC[C@@H](c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)10-6-9(7-18-8-10)11-4-2-3-5-12(11)14(15,16)17/h2-5,9-10,18H,6-8H2,1H3/t9-,10+/m0/s1
InChIKeyQGZDVWMFYIKLAI-VHSXEESVSA-N
MW287.28 g/mol
LogP2.57
Rot. Bonds2

About methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate

methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate (PubChem CID 99942672) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate
PubChem CID99942672
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namemethyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC[C@@H](c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)10-6-9(7-18-8-10)11-4-2-3-5-12(11)14(15,16)17/h2-5,9-10,18H,6-8H2,1H3/t9-,10+/m0/s1
InChIKeyQGZDVWMFYIKLAI-VHSXEESVSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R,5R)-5-(2-fluorophenyl)piperidine-3-carboxylate
CID 96581577
methyl (3R,5R)-5-(2-methoxyphenyl)piperidine-3-carboxylate
CID 99942730
methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate
CID 99942732
methyl 5-phenylpiperidine-3-carboxylate;hydrochloride
CID 91798805
methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 97053978
methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate
CID 155905301
methyl (3R,5R)-5-(3-methoxyphenyl)piperidine-3-carboxylate
CID 99942655
(3aS,6aS)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 140698565
(3aR,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 130365993
dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl 5-(3,5-dimethoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798796
methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate
CID 96581599

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate (CID 99942672) is methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate is COC(=O)[C@H]1CNC[C@@H](c2ccccc2C(F)(F)F)C1.
What is the InChIKey of methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The InChIKey is QGZDVWMFYIKLAI-VHSXEESVSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-20-13(19)10-6-9(7-18-8-10)11-4-2-3-5-12(11)14(15,16)17/h2-5,9-10,18H,6-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 99942672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).