ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate

C11H18F3NO2S — CID 104891378

IUPACethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCSC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2S/c1-2-17-10(16)9-4-3-5-15(8-9)6-7-18-11(12,13)14/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyVREGTAJFRHAFSG-SECBINFHSA-N
MW285.33 g/mol
LogP2.51
Rot. Bonds5

About ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate (PubChem CID 104891378) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate
PubChem CID104891378
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Nameethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCSC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2S/c1-2-17-10(16)9-4-3-5-15(8-9)6-7-18-11(12,13)14/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyVREGTAJFRHAFSG-SECBINFHSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl 1-(3-hydroxy-3-methylbutyl)piperidine-3-carboxylate
CID 79316103
ethyl 1-(2-cyclohexylethyl)piperidine-3-carboxylate
CID 113246394
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl (3S)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidine-3-carboxylate
CID 103785584
ethyl 1-(3,3-dimethylpentyl)piperidine-3-carboxylate
CID 71096303
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127
ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate
CID 113330813
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate
CID 114448848
ethyl (3R)-1-(2-hydroxy-2-methylpropyl)piperidine-3-carboxylate
CID 81339381

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate (CID 104891378) is ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCSC(F)(F)F)C1.
What is the InChIKey of ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate?
The InChIKey is VREGTAJFRHAFSG-SECBINFHSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-2-17-10(16)9-4-3-5-15(8-9)6-7-18-11(12,13)14/h9H,2-8H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 104891378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).