2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate

C11H18F3NO5S — CID 95313558

IUPAC2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate
SMILESCS(=O)(=O)N1CCCC[C@H]1C(=O)OCCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO5S/c1-21(17,18)15-5-3-2-4-9(15)10(16)20-7-6-19-8-11(12,13)14/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyZOWHRJPTLXNSRJ-VIFPVBQESA-N
MW333.33 g/mol
LogP0.92
Rot. Bonds6

About 2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate

2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate (PubChem CID 95313558) has the molecular formula C11H18F3NO5S and a molecular weight of 333.33 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate
PubChem CID95313558
Molecular FormulaC11H18F3NO5S
Molecular Weight333.33 g/mol
Exact Mass333.09
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate
SMILESCS(=O)(=O)N1CCCC[C@H]1C(=O)OCCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO5S/c1-21(17,18)15-5-3-2-4-9(15)10(16)20-7-6-19-8-11(12,13)14/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyZOWHRJPTLXNSRJ-VIFPVBQESA-N
XLogP0.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate
CID 78991952
1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 55546062
1-methylsulfonylpiperidine-2-carboxamide
CID 43236894
(2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069617
tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 81004587
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate
CID 81003157
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-2-yl]propan-2-one
CID 79537541
methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate
CID 83058935
1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide
CID 81343242
N-(2-methylpropoxy)-1-methylsulfonylpiperidine-2-carboxamide
CID 115410256
ethyl 1-(2,2,2-trifluoroethyl)piperidine-2-carboxylate
CID 115280563

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate (CID 95313558) is 2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate is CS(=O)(=O)N1CCCC[C@H]1C(=O)OCCOCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate?
The InChIKey is ZOWHRJPTLXNSRJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18F3NO5S/c1-21(17,18)15-5-3-2-4-9(15)10(16)20-7-6-19-8-11(12,13)14/h9H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate?
2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate has a molecular weight of 333.33 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 95313558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).