tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate

C17H26N2O6S — CID 164602392

IUPACtert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccnc(COS(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H26N2O6S/c1-17(2,3)25-16(20)19-9-6-14(7-10-19)24-15-5-8-18-13(11-15)12-23-26(4,21)22/h5,8,11,14H,6-7,9-10,12H2,1-4H3
InChIKeyNEYZGIYGWYLDBR-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.34
Rot. Bonds5

About tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 164602392) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID164602392
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Nametert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccnc(COS(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H26N2O6S/c1-17(2,3)25-16(20)19-9-6-14(7-10-19)24-15-5-8-18-13(11-15)12-23-26(4,21)22/h5,8,11,14H,6-7,9-10,12H2,1-4H3
InChIKeyNEYZGIYGWYLDBR-UHFFFAOYSA-N
XLogP2.34
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 166114212
tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 58533472
tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate
CID 167437345
3-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-4-carboxylic acid
CID 130406230
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 142711215
tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one
CID 162172328
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 164602392) is tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccnc(COS(C)(=O)=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is NEYZGIYGWYLDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S/c1-17(2,3)25-16(20)19-9-6-14(7-10-19)24-15-5-8-18-13(11-15)12-23-26(4,21)22/h5,8,11,14H,6-7,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 164602392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).