tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate

C27H40BrN3O4 — CID 168903586

IUPACtert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2(N3CCC(OC4CC(Oc5cc(Br)ccn5)C4)CC3)CC2)CC1
InChIInChI=1S/C27H40BrN3O4/c1-26(2,3)35-25(32)30-12-5-19(6-13-30)27(9-10-27)31-14-7-21(8-15-31)33-22-17-23(18-22)34-24-16-20(28)4-11-29-24/h4,11,16,19,21-23H,5-10,12-15,17-18H2,1-3H3
InChIKeyVAVZGAZFGAMMCH-UHFFFAOYSA-N
MW550.54 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate

tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 168903586) has the molecular formula C27H40BrN3O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate
PubChem CID168903586
Molecular FormulaC27H40BrN3O4
Molecular Weight550.54 g/mol
Exact Mass549.22
IUPAC Nametert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2(N3CCC(OC4CC(Oc5cc(Br)ccn5)C4)CC3)CC2)CC1
InChIInChI=1S/C27H40BrN3O4/c1-26(2,3)35-25(32)30-12-5-19(6-13-30)27(9-10-27)31-14-7-21(8-15-31)33-22-17-23(18-22)34-24-16-20(28)4-11-29-24/h4,11,16,19,21-23H,5-10,12-15,17-18H2,1-3H3
InChIKeyVAVZGAZFGAMMCH-UHFFFAOYSA-N
XLogP5.41
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate
CID 146316604
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-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
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 (3S)-3-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 166114212
tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139530896
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate (CID 168903586) is tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2(N3CCC(OC4CC(Oc5cc(Br)ccn5)C4)CC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is VAVZGAZFGAMMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40BrN3O4/c1-26(2,3)35-25(32)30-12-5-19(6-13-30)27(9-10-27)31-14-7-21(8-15-31)33-22-17-23(18-22)34-24-16-20(28)4-11-29-24/h4,11,16,19,21-23H,5-10,12-15,17-18H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 550.54 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidin-1-yl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 168903586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).