tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate

C18H32N2O6S — CID 166047903

IUPACtert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CC(=O)N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C18H32N2O6S/c1-18(2,3)25-17(22)20-10-6-5-7-14(20)13-16(21)19-11-8-15(9-12-19)26-27(4,23)24/h14-15H,5-13H2,1-4H3
InChIKeyPPTDNTSKGDDWAQ-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 166047903) has the molecular formula C18H32N2O6S and a molecular weight of 404.53 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID166047903
Molecular FormulaC18H32N2O6S
Molecular Weight404.53 g/mol
Exact Mass404.20
IUPAC Nametert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CC(=O)N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C18H32N2O6S/c1-18(2,3)25-17(22)20-10-6-5-7-14(20)13-16(21)19-11-8-15(9-12-19)26-27(4,23)24/h14-15H,5-13H2,1-4H3
InChIKeyPPTDNTSKGDDWAQ-UHFFFAOYSA-N
XLogP2.13
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.13
H-Bond Donors ≤ 50
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 (2S)-2-(2-oxopropyl)azepane-1-carboxylate
CID 96581062
tert-butyl 2-(2-cyclopropyl-2-oxoethyl)piperidine-1-carboxylate
CID 79536550
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 14105087
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2R)-2-(2-hydrazinyl-2-oxoethyl)piperidine-1-carboxylate
CID 126582665
tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 159717995
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl 2-[2-(methanesulfonamido)ethyl]piperidine-1-carboxylate
CID 65142558
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate (CID 166047903) is tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CC(=O)N1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is PPTDNTSKGDDWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6S/c1-18(2,3)25-17(22)20-10-6-5-7-14(20)13-16(21)19-11-8-15(9-12-19)26-27(4,23)24/h14-15H,5-13H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166047903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).