[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate

C20H25NO3S — CID 102227669

IUPAC[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCCN([C@H](C)c3ccccc3)C2)cc1
InChIInChI=1S/C20H25NO3S/c1-16-10-12-20(13-11-16)25(22,23)24-19-9-6-14-21(15-19)17(2)18-7-4-3-5-8-18/h3-5,7-8,10-13,17,19H,6,9,14-15H2,1-2H3/t17-,19-/m1/s1
InChIKeySACJGKJEFPJFTD-IEBWSBKVSA-N
MW359.49 g/mol
LogP3.93
Rot. Bonds5

About [(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate

[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate (PubChem CID 102227669) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is [(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate
PubChem CID102227669
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCCN([C@H](C)c3ccccc3)C2)cc1
InChIInChI=1S/C20H25NO3S/c1-16-10-12-20(13-11-16)25(22,23)24-19-9-6-14-21(15-19)17(2)18-7-4-3-5-8-18/h3-5,7-8,10-13,17,19H,6,9,14-15H2,1-2H3/t17-,19-/m1/s1
InChIKeySACJGKJEFPJFTD-IEBWSBKVSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate
CID 58282566
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
(3R)-3-methyl-1-[(1S)-1-phenylethyl]piperidine
CID 145119255
1-(1-phenylethyl)-3-propan-2-ylpiperidine
CID 134236210
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
(3R)-3-chloro-1-[(1R)-1-phenylethyl]piperidine
CID 102227667
(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate
CID 57425889
(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
CID 57245873
1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane
CID 155931567
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
cyclooctyl benzenesulfonate
CID 89439910

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate (CID 102227669) is [(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCCN([C@H](C)c3ccccc3)C2)cc1.
What is the InChIKey of [(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is SACJGKJEFPJFTD-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-16-10-12-20(13-11-16)25(22,23)24-19-9-6-14-21(15-19)17(2)18-7-4-3-5-8-18/h3-5,7-8,10-13,17,19H,6,9,14-15H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of [(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate?
[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 359.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102227669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).