methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate

C15H21NO4S — CID 79836498

IUPACmethyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C15H21NO4S/c1-3-12-7-9-13(10-8-12)21(18,19)16-11-5-4-6-14(16)15(17)20-2/h7-10,14H,3-6,11H2,1-2H3/t14-/m1/s1
InChIKeyHXCKLIFTMBYXDJ-CQSZACIVSA-N
MW311.40 g/mol
LogP1.97
Rot. Bonds4

About methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate

methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 79836498) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID79836498
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C15H21NO4S/c1-3-12-7-9-13(10-8-12)21(18,19)16-11-5-4-6-14(16)15(17)20-2/h7-10,14H,3-6,11H2,1-2H3/t14-/m1/s1
InChIKeyHXCKLIFTMBYXDJ-CQSZACIVSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate
CID 113330736
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate (CID 79836498) is methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate is CCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is HXCKLIFTMBYXDJ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-12-7-9-13(10-8-12)21(18,19)16-11-5-4-6-14(16)15(17)20-2/h7-10,14H,3-6,11H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate?
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 79836498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).