ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate

C14H17F2NO4S — CID 92977544

IUPACethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C14H17F2NO4S/c1-2-21-14(18)10-5-4-8-17(9-10)22(19,20)13-11(15)6-3-7-12(13)16/h3,6-7,10H,2,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeyDIBBTLKWSIYJAR-SNVBAGLBSA-N
MW333.36 g/mol
LogP1.93
Rot. Bonds4

About ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 92977544) has the molecular formula C14H17F2NO4S and a molecular weight of 333.36 g/mol. Its IUPAC name is ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID92977544
Molecular FormulaC14H17F2NO4S
Molecular Weight333.36 g/mol
Exact Mass333.08
IUPAC Nameethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C14H17F2NO4S/c1-2-21-14(18)10-5-4-8-17(9-10)22(19,20)13-11(15)6-3-7-12(13)16/h3,6-7,10H,2,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeyDIBBTLKWSIYJAR-SNVBAGLBSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
CID 31701192

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate (CID 92977544) is ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(F)cccc2F)C1.
What is the InChIKey of ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is DIBBTLKWSIYJAR-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17F2NO4S/c1-2-21-14(18)10-5-4-8-17(9-10)22(19,20)13-11(15)6-3-7-12(13)16/h3,6-7,10H,2,4-5,8-9H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 333.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 92977544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).