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

C14H16F3NO2 — CID 97053978

IUPACmethyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)11-5-10(7-18-8-11)9-3-2-4-12(6-9)14(15,16)17/h2-4,6,10-11,18H,5,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyJRZQVPZVRAKLNE-QWRGUYRKSA-N
MW287.28 g/mol
LogP2.57
Rot. Bonds2

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

methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate (PubChem CID 97053978) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
PubChem CID97053978
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namemethyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)11-5-10(7-18-8-11)9-3-2-4-12(6-9)14(15,16)17/h2-4,6,10-11,18H,5,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyJRZQVPZVRAKLNE-QWRGUYRKSA-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-(3-methoxyphenyl)piperidine-3-carboxylate
CID 99942655
methyl 5-phenylpiperidine-3-carboxylate;hydrochloride
CID 91798805
methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate
CID 155905301
methyl 5-(3,5-dimethoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798796
methyl (3R,5R)-5-(2-methoxyphenyl)piperidine-3-carboxylate
CID 99942730
methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate
CID 65171178
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390
dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate
CID 126696424
N-[3-(trifluoromethyl)phenyl]azetidine-3-carboxamide;hydrochloride
CID 91623950
methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
CID 101035785
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate (CID 97053978) is methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate is COC(=O)[C@@H]1CNC[C@@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The InChIKey is JRZQVPZVRAKLNE-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-20-13(19)11-5-10(7-18-8-11)9-3-2-4-12(6-9)14(15,16)17/h2-4,6,10-11,18H,5,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
methyl (3S,5R)-5-[3-(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 (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 97053978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).