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

C15H21NO4S — CID 884371

IUPACethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H21NO4S/c1-3-20-15(17)13-5-4-10-16(11-13)21(18,19)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3/t13-/m0/s1
InChIKeyQWNLTOLQTVCPIC-ZDUSSCGKSA-N
MW311.40 g/mol
LogP1.96
Rot. Bonds4

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

ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 884371) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID884371
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H21NO4S/c1-3-20-15(17)13-5-4-10-16(11-13)21(18,19)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3/t13-/m0/s1
InChIKeyQWNLTOLQTVCPIC-ZDUSSCGKSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 27299704
ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate
CID 9087133
ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate
CID 22583126
ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
CID 110756011
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate (CID 884371) is ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is QWNLTOLQTVCPIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-20-15(17)13-5-4-10-16(11-13)21(18,19)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 884371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).