[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate

C18H27NO5S — CID 87995700

IUPAC[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCC(C)(C)OC(=O)C2CCNCC2)cc1
InChIInChI=1S/C18H27NO5S/c1-14-4-6-16(7-5-14)25(21,22)23-13-10-18(2,3)24-17(20)15-8-11-19-12-9-15/h4-7,15,19H,8-13H2,1-3H3
InChIKeyNBQJALSIFZTWCQ-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.41
Rot. Bonds7

About [2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate

[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate (PubChem CID 87995700) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is [2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate
PubChem CID87995700
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCC(C)(C)OC(=O)C2CCNCC2)cc1
InChIInChI=1S/C18H27NO5S/c1-14-4-6-16(7-5-14)25(21,22)23-13-10-18(2,3)24-17(20)15-8-11-19-12-9-15/h4-7,15,19H,8-13H2,1-3H3
InChIKeyNBQJALSIFZTWCQ-UHFFFAOYSA-N
XLogP2.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
CID 134129818
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate
CID 139639337
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate?
The IUPAC name of [2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate (CID 87995700) is [2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate.
What is the SMILES notation for [2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate?
The canonical SMILES for [2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate is Cc1ccc(S(=O)(=O)OCCC(C)(C)OC(=O)C2CCNCC2)cc1.
What is the InChIKey of [2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate?
The InChIKey is NBQJALSIFZTWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-14-4-6-16(7-5-14)25(21,22)23-13-10-18(2,3)24-17(20)15-8-11-19-12-9-15/h4-7,15,19H,8-13H2,1-3H3.
What are the key properties of [2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate?
[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate has a molecular weight of 369.48 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate is sourced from PubChem (CID 87995700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).