tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate

C22H35N3O6S — CID 142711215

IUPACtert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccn(CC3CCN(S(C)(=O)=O)CC3)c(=O)c2)CC1
InChIInChI=1S/C22H35N3O6S/c1-22(2,3)31-21(27)23-10-7-18(8-11-23)30-19-9-12-24(20(26)15-19)16-17-5-13-25(14-6-17)32(4,28)29/h9,12,15,17-18H,5-8,10-11,13-14,16H2,1-4H3
InChIKeyIOKDNCRKBHLXBJ-UHFFFAOYSA-N
MW469.60 g/mol
LogP2.30
Rot. Bonds5

About tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 142711215) has the molecular formula C22H35N3O6S and a molecular weight of 469.60 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID142711215
Molecular FormulaC22H35N3O6S
Molecular Weight469.60 g/mol
Exact Mass469.22
IUPAC Nametert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccn(CC3CCN(S(C)(=O)=O)CC3)c(=O)c2)CC1
InChIInChI=1S/C22H35N3O6S/c1-22(2,3)31-21(27)23-10-7-18(8-11-23)30-19-9-12-24(20(26)15-19)16-17-5-13-25(14-6-17)32(4,28)29/h9,12,15,17-18H,5-8,10-11,13-14,16H2,1-4H3
InChIKeyIOKDNCRKBHLXBJ-UHFFFAOYSA-N
XLogP2.30
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]piperidine-1-carboxylate
CID 165142044
tert-butyl 4-[(6-aminoindol-1-yl)methyl]piperidine-1-carboxylate
CID 143452162
tert-butyl 4-[(5-aminoindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669120
tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 164602392
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 165142189
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-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
CID 165111874
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 142711215) is tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccn(CC3CCN(S(C)(=O)=O)CC3)c(=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is IOKDNCRKBHLXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O6S/c1-22(2,3)31-21(27)23-10-7-18(8-11-23)30-19-9-12-24(20(26)15-19)16-17-5-13-25(14-6-17)32(4,28)29/h9,12,15,17-18H,5-8,10-11,13-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 142711215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).