methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate

C14H16F3NO5S — CID 3775996

IUPACmethyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H16F3NO5S/c1-22-13(19)10-6-4-5-9-18(10)24(20,21)12-8-3-2-7-11(12)23-14(15,16)17/h2-3,7-8,10H,4-6,9H2,1H3
InChIKeyMBISMSOTQKGJAL-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.30
Rot. Bonds4

About methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate

methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate (PubChem CID 3775996) has the molecular formula C14H16F3NO5S and a molecular weight of 367.35 g/mol. Its IUPAC name is methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate
PubChem CID3775996
Molecular FormulaC14H16F3NO5S
Molecular Weight367.35 g/mol
Exact Mass367.07
IUPAC Namemethyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H16F3NO5S/c1-22-13(19)10-6-4-5-9-18(10)24(20,21)12-8-3-2-7-11(12)23-14(15,16)17/h2-3,7-8,10H,4-6,9H2,1H3
InChIKeyMBISMSOTQKGJAL-UHFFFAOYSA-N
XLogP2.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate
CID 168653448
N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31109375
methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
CID 61216236
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
(3R)-N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 124627734
methyl (2R)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836483
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
methyl (2S)-1-(4-amino-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135144235
methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 61114448

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate (CID 3775996) is methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate?
The InChIKey is MBISMSOTQKGJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO5S/c1-22-13(19)10-6-4-5-9-18(10)24(20,21)12-8-3-2-7-11(12)23-14(15,16)17/h2-3,7-8,10H,4-6,9H2,1H3.
What are the key properties of methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate?
methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate has a molecular weight of 367.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 3775996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).