methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate

C14H18FNO4S — CID 51666760

IUPACmethyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C14H18FNO4S/c1-10-6-7-11(15)9-13(10)21(18,19)16-8-4-3-5-12(16)14(17)20-2/h6-7,9,12H,3-5,8H2,1-2H3/t12-/m0/s1
InChIKeyUUNFNTQWCRRLBK-LBPRGKRZSA-N
MW315.37 g/mol
LogP1.85
Rot. Bonds3

About methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate

methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 51666760) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID51666760
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Namemethyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C14H18FNO4S/c1-10-6-7-11(15)9-13(10)21(18,19)16-8-4-3-5-12(16)14(17)20-2/h6-7,9,12H,3-5,8H2,1-2H3/t12-/m0/s1
InChIKeyUUNFNTQWCRRLBK-LBPRGKRZSA-N
XLogP1.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037
methyl (2R)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836483
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 61114448
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate
CID 3775996
methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
CID 61216236
2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
CID 116639765

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate (CID 51666760) is methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc(F)ccc1C.
What is the InChIKey of methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is UUNFNTQWCRRLBK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-10-6-7-11(15)9-13(10)21(18,19)16-8-4-3-5-12(16)14(17)20-2/h6-7,9,12H,3-5,8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate?
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 51666760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).