methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate

C14H18FNO4S — CID 79031942

IUPACmethyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2C)C1
InChIInChI=1S/C14H18FNO4S/c1-10-5-6-12(15)8-13(10)21(18,19)16-7-3-4-11(9-16)14(17)20-2/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m0/s1
InChIKeyRMIWSTUMVOFPPL-NSHDSACASA-N
MW315.37 g/mol
LogP1.71
Rot. Bonds3

About methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate

methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 79031942) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID79031942
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Namemethyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2C)C1
InChIInChI=1S/C14H18FNO4S/c1-10-5-6-12(15)8-13(10)21(18,19)16-7-3-4-11(9-16)14(17)20-2/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m0/s1
InChIKeyRMIWSTUMVOFPPL-NSHDSACASA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305546
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79476883
[(3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-(2-methoxyphenyl)methanone
CID 42214782
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 115533406
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbohydrazide
CID 125043565
1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132458
1-[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanone
CID 63846761
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397617

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate (CID 79031942) is methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2C)C1.
What is the InChIKey of methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is RMIWSTUMVOFPPL-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-10-5-6-12(15)8-13(10)21(18,19)16-7-3-4-11(9-16)14(17)20-2/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 79031942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).