tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate

C19H23BrN2O3 — CID 130367043

IUPACtert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)c3ccncc23)CC1
InChIInChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(23)22-10-7-13(8-11-22)24-17-5-4-16(20)14-6-9-21-12-15(14)17/h4-6,9,12-13H,7-8,10-11H2,1-3H3
InChIKeyKCWMZAHECWXCMX-UHFFFAOYSA-N
MW407.31 g/mol
LogP4.78
Rot. Bonds2

About tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate

tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate (PubChem CID 130367043) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate
PubChem CID130367043
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Nametert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)c3ccncc23)CC1
InChIInChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(23)22-10-7-13(8-11-22)24-17-5-4-16(20)14-6-9-21-12-15(14)17/h4-6,9,12-13H,7-8,10-11H2,1-3H3
InChIKeyKCWMZAHECWXCMX-UHFFFAOYSA-N
XLogP4.78
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-(7-bromoquinolin-8-yl)oxypiperidine-1-carboxylate
CID 68755012
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate
CID 168869141
tert-butyl 4-(6-methylquinolin-4-yl)oxypiperidine-1-carboxylate
CID 143199953
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728
tert-butyl 4-(5-bromo-3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 167350484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate (CID 130367043) is tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)c3ccncc23)CC1.
What is the InChIKey of tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate?
The InChIKey is KCWMZAHECWXCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(23)22-10-7-13(8-11-22)24-17-5-4-16(20)14-6-9-21-12-15(14)17/h4-6,9,12-13H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate?
tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate has a molecular weight of 407.31 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 130367043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).