ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate

C18H27NO4S — CID 52505893

IUPACethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO4S/c1-5-23-17(20)16-8-6-7-13-19(16)24(21,22)15-11-9-14(10-12-15)18(2,3)4/h9-12,16H,5-8,13H2,1-4H3/t16-/m1/s1
InChIKeyDYGMTXDCHOHZLW-MRXNPFEDSA-N
MW353.48 g/mol
LogP3.09
Rot. Bonds4

About ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate

ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 52505893) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID52505893
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Nameethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO4S/c1-5-23-17(20)16-8-6-7-13-19(16)24(21,22)15-11-9-14(10-12-15)18(2,3)4/h9-12,16H,5-8,13H2,1-4H3/t16-/m1/s1
InChIKeyDYGMTXDCHOHZLW-MRXNPFEDSA-N
XLogP3.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2392292
ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
CID 55559347
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
ethyl 1-(1H-pyrazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 54937182
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006020
ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate
CID 3673261
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate (CID 52505893) is ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is DYGMTXDCHOHZLW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-5-23-17(20)16-8-6-7-13-19(16)24(21,22)15-11-9-14(10-12-15)18(2,3)4/h9-12,16H,5-8,13H2,1-4H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate?
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 353.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 52505893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).