tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate

C15H22BrN3O3 — CID 138562174

IUPACtert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate
SMILESCOc1nc(Br)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22BrN3O3/c1-15(2,3)22-14(20)19-9-7-18(8-10-19)11-5-6-12(16)17-13(11)21-4/h5-6H,7-10H2,1-4H3
InChIKeyYWEWGSHJCKWGNF-UHFFFAOYSA-N
MW372.26 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 138562174) has the molecular formula C15H22BrN3O3 and a molecular weight of 372.26 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate
PubChem CID138562174
Molecular FormulaC15H22BrN3O3
Molecular Weight372.26 g/mol
Exact Mass371.08
IUPAC Nametert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate
SMILESCOc1nc(Br)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22BrN3O3/c1-15(2,3)22-14(20)19-9-7-18(8-10-19)11-5-6-12(16)17-13(11)21-4/h5-6H,7-10H2,1-4H3
InChIKeyYWEWGSHJCKWGNF-UHFFFAOYSA-N
XLogP2.91
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-bromo-6-methoxypyridin-3-yl)carbamate
CID 121223064
tert-butyl 7-bromo-1H,2H,3H-pyrido(2,3-b)(1,4)oxazine-1-carboxylate
CID 146272481
methyl N-[6-bromo-2-(trifluoromethoxy)pyridin-3-yl]carbamate
CID 121278855
3-Bromo-3-(N-allyl-N-trifluoroacetyl)amino-6-methoxypyridine
CID 74891219
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 118387194
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-hydroxy-2-methylpropyl)carbamate
CID 118387219
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(2-methyl-2-piperidin-1-ylpropyl)carbamate
CID 118387225
1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
CID 134262198
tert-butyl 1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 134262200
(3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one
CID 139391394
6-Bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one
CID 139391396
6-Bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
CID 139404711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate (CID 138562174) is tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate is COc1nc(Br)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is YWEWGSHJCKWGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O3/c1-15(2,3)22-14(20)19-9-7-18(8-10-19)11-5-6-12(16)17-13(11)21-4/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate has a molecular weight of 372.26 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-2-methoxy-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 138562174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).