tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate

C18H24BrNO5 — CID 168869141

IUPACtert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate
SMILES[2H]C1([2H])Oc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c(Br)c2OC1([2H])[2H]
InChIInChI=1S/C18H24BrNO5/c1-18(2,3)25-17(21)20-8-6-12(7-9-20)24-13-4-5-14-16(15(13)19)23-11-10-22-14/h4-5,12H,6-11H2,1-3H3/i10D2,11D2
InChIKeyKJTXKNSHOPXZRZ-MKQHWYKPSA-N
MW418.32 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate

tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate (PubChem CID 168869141) has the molecular formula C18H24BrNO5 and a molecular weight of 418.32 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate
PubChem CID168869141
Molecular FormulaC18H24BrNO5
Molecular Weight418.32 g/mol
Exact Mass417.11
IUPAC Nametert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate
SMILES[2H]C1([2H])Oc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c(Br)c2OC1([2H])[2H]
InChIInChI=1S/C18H24BrNO5/c1-18(2,3)25-17(21)20-8-6-12(7-9-20)24-13-4-5-14-16(15(13)19)23-11-10-22-14/h4-5,12H,6-11H2,1-3H3/i10D2,11D2
InChIKeyKJTXKNSHOPXZRZ-MKQHWYKPSA-N
XLogP4.00
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate
CID 130367043
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
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CID 18700263
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-(4-amino-2-propan-2-ylphenoxy)piperidine-1-carboxylate
CID 18542592
tert-butyl 4-[2-(acetyloxymethyl)-4-fluorophenoxy]piperidine-1-carboxylate
CID 67528811
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
CID 165111874
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate (CID 168869141) is tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate is [2H]C1([2H])Oc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c(Br)c2OC1([2H])[2H].
What is the InChIKey of tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate?
The InChIKey is KJTXKNSHOPXZRZ-MKQHWYKPSA-N. The full InChI is InChI=1S/C18H24BrNO5/c1-18(2,3)25-17(21)20-8-6-12(7-9-20)24-13-4-5-14-16(15(13)19)23-11-10-22-14/h4-5,12H,6-11H2,1-3H3/i10D2,11D2.
What are the key properties of tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate?
tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate has a molecular weight of 418.32 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 168869141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).