tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate

C19H31NO5S — CID 143429984

IUPACtert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
SMILESCC(C)(C)OC=O.Cc1ccc(S(=O)(=O)OCC2CCN(C)CC2)cc1
InChIInChI=1S/C14H21NO3S.C5H10O2/c1-12-3-5-14(6-4-12)19(16,17)18-11-13-7-9-15(2)10-8-13;1-5(2,3)7-4-6/h3-6,13H,7-11H2,1-2H3;4H,1-3H3
InChIKeyRIVFXCRXJBTHBQ-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.00
Rot. Bonds5

About tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate

tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 143429984) has the molecular formula C19H31NO5S and a molecular weight of 385.53 g/mol. Its IUPAC name is tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nametert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID143429984
Molecular FormulaC19H31NO5S
Molecular Weight385.53 g/mol
Exact Mass385.19
IUPAC Nametert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
SMILESCC(C)(C)OC=O.Cc1ccc(S(=O)(=O)OCC2CCN(C)CC2)cc1
InChIInChI=1S/C14H21NO3S.C5H10O2/c1-12-3-5-14(6-4-12)19(16,17)18-11-13-7-9-15(2)10-8-13;1-5(2,3)7-4-6/h3-6,13H,7-11H2,1-2H3;4H,1-3H3
InChIKeyRIVFXCRXJBTHBQ-UHFFFAOYSA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate
CID 157272887
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 155600125
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde
CID 158185948
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate (CID 143429984) is tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate is CC(C)(C)OC=O.Cc1ccc(S(=O)(=O)OCC2CCN(C)CC2)cc1.
What is the InChIKey of tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is RIVFXCRXJBTHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S.C5H10O2/c1-12-3-5-14(6-4-12)19(16,17)18-11-13-7-9-15(2)10-8-13;1-5(2,3)7-4-6/h3-6,13H,7-11H2,1-2H3;4H,1-3H3.
What are the key properties of tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 385.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 143429984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).