2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate

C32H49BrN4O6 — CID 162176362

IUPAC2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate
SMILESBrc1ccccn1.CC(C)(C)OC(=O)N1CCC(C)(Oc2ccccn2)CC1.CC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24N2O3.C11H21NO3.C5H4BrN/c1-15(2,3)21-14(19)18-11-8-16(4,9-12-18)20-13-7-5-6-10-17-13;1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12;6-5-3-1-2-4-7-5/h5-7,10H,8-9,11-12H2,1-4H3;14H,5-8H2,1-4H3;1-4H
InChIKeyZOLHNRUKYLVXKF-UHFFFAOYSA-N
MW665.67 g/mol
LogP6.86
Rot. Bonds2

About 2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate

2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate (PubChem CID 162176362) has the molecular formula C32H49BrN4O6 and a molecular weight of 665.67 g/mol. Its IUPAC name is 2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate
PubChem CID162176362
Molecular FormulaC32H49BrN4O6
Molecular Weight665.67 g/mol
Exact Mass664.28
IUPAC Name2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate
SMILESBrc1ccccn1.CC(C)(C)OC(=O)N1CCC(C)(Oc2ccccn2)CC1.CC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24N2O3.C11H21NO3.C5H4BrN/c1-15(2,3)21-14(19)18-11-8-16(4,9-12-18)20-13-7-5-6-10-17-13;1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12;6-5-3-1-2-4-7-5/h5-7,10H,8-9,11-12H2,1-4H3;14H,5-8H2,1-4H3;1-4H
InChIKeyZOLHNRUKYLVXKF-UHFFFAOYSA-N
XLogP6.86
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.67
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-(trideuteriomethoxy)piperidine-1-carboxylate;trideuterio(iodo)methane
CID 165088137
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride
CID 160573950
tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118570220
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium
CID 157389553
tert-butyl 4-(pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 118570228
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate?
The IUPAC name of 2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate (CID 162176362) is 2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate.
What is the SMILES notation for 2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate?
The canonical SMILES for 2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate is Brc1ccccn1.CC(C)(C)OC(=O)N1CCC(C)(Oc2ccccn2)CC1.CC1(O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate?
The InChIKey is ZOLHNRUKYLVXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C11H21NO3.C5H4BrN/c1-15(2,3)21-14(19)18-11-8-16(4,9-12-18)20-13-7-5-6-10-17-13;1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12;6-5-3-1-2-4-7-5/h5-7,10H,8-9,11-12H2,1-4H3;14H,5-8H2,1-4H3;1-4H.
What are the key properties of 2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate?
2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate has a molecular weight of 665.67 g/mol, XLogP of 6.86, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-pyridin-2-yloxypiperidine-1-carboxylate is sourced from PubChem (CID 162176362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).