tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate

C25H36BrN3O5 — CID 146316604

IUPACtert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(OC3CC(Oc4cc(Br)ccn4)C3)CC2)CC1
InChIInChI=1S/C25H36BrN3O5/c1-25(2,3)34-24(31)29-10-5-17(6-11-29)23(30)28-12-7-19(8-13-28)32-20-15-21(16-20)33-22-14-18(26)4-9-27-22/h4,9,14,17,19-21H,5-8,10-13,15-16H2,1-3H3
InChIKeyJHWJZUUZPREQCK-UHFFFAOYSA-N
MW538.48 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 146316604) has the molecular formula C25H36BrN3O5 and a molecular weight of 538.48 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID146316604
Molecular FormulaC25H36BrN3O5
Molecular Weight538.48 g/mol
Exact Mass537.18
IUPAC Nametert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(OC3CC(Oc4cc(Br)ccn4)C3)CC2)CC1
InChIInChI=1S/C25H36BrN3O5/c1-25(2,3)34-24(31)29-10-5-17(6-11-29)23(30)28-12-7-19(8-13-28)32-20-15-21(16-20)33-22-14-18(26)4-9-27-22/h4,9,14,17,19-21H,5-8,10-13,15-16H2,1-3H3
InChIKeyJHWJZUUZPREQCK-UHFFFAOYSA-N
XLogP4.41
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate
CID 168903586
tert-butyl 4-[3-[(4-ethenyl-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carboxylate
CID 168901562
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303
tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate
CID 168896604
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
tert-butyl 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 55978207
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate (CID 146316604) is tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(OC3CC(Oc4cc(Br)ccn4)C3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is JHWJZUUZPREQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36BrN3O5/c1-25(2,3)34-24(31)29-10-5-17(6-11-29)23(30)28-12-7-19(8-13-28)32-20-15-21(16-20)33-22-14-18(26)4-9-27-22/h4,9,14,17,19-21H,5-8,10-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 538.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 146316604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).