ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate

C15H21NO5S — CID 2205762

IUPACethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C15H21NO5S/c1-3-21-15(17)12-5-4-10-16(11-12)22(18,19)14-8-6-13(20-2)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3/t12-/m0/s1
InChIKeyVEKOATLOLUSJGX-LBPRGKRZSA-N
MW327.40 g/mol
LogP1.66
Rot. Bonds5

About ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate

ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 2205762) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID2205762
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Nameethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C15H21NO5S/c1-3-21-15(17)12-5-4-10-16(11-12)22(18,19)14-8-6-13(20-2)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3/t12-/m0/s1
InChIKeyVEKOATLOLUSJGX-LBPRGKRZSA-N
XLogP1.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
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
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359
[2-(carbamoylamino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 46659229
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 27299704
N,N-diethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3863405
(4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 46659336

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate (CID 2205762) is ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is VEKOATLOLUSJGX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-3-21-15(17)12-5-4-10-16(11-12)22(18,19)14-8-6-13(20-2)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 2205762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).