tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate

C16H22BrNO2 — CID 162467774

IUPACtert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate
SMILES[2H]c1c([2H])c(C2CCCN(C(=O)OC(C)(C)C)C2)c([2H])c([2H])c1Br
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12/h6-9,13H,4-5,10-11H2,1-3H3/i6D,7D,8D,9D
InChIKeyWRSHWNCUNYWQBB-YKVCKAMESA-N
MW344.29 g/mol
LogP4.56
Rot. Bonds1

About tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate

tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate (PubChem CID 162467774) has the molecular formula C16H22BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate
PubChem CID162467774
Molecular FormulaC16H22BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Nametert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate
SMILES[2H]c1c([2H])c(C2CCCN(C(=O)OC(C)(C)C)C2)c([2H])c([2H])c1Br
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12/h6-9,13H,4-5,10-11H2,1-3H3/i6D,7D,8D,9D
InChIKeyWRSHWNCUNYWQBB-YKVCKAMESA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate
CID 178068970
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate
CID 163321047
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate (CID 162467774) is tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate is [2H]c1c([2H])c(C2CCCN(C(=O)OC(C)(C)C)C2)c([2H])c([2H])c1Br.
What is the InChIKey of tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate?
The InChIKey is WRSHWNCUNYWQBB-YKVCKAMESA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12/h6-9,13H,4-5,10-11H2,1-3H3/i6D,7D,8D,9D.
What are the key properties of tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate?
tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate has a molecular weight of 344.29 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 162467774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).