tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H21BrN2O2 — CID 146170097

IUPACtert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1ccc(Br)nc1)C2
InChIInChI=1S/C16H21BrN2O2/c1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10/h4,7,9,11-13H,5-6,8H2,1-3H3
InChIKeyXTQRJZCSVBKELK-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.10
Rot. Bonds1

About tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 146170097) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID146170097
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Nametert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1ccc(Br)nc1)C2
InChIInChI=1S/C16H21BrN2O2/c1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10/h4,7,9,11-13H,5-6,8H2,1-3H3
InChIKeyXTQRJZCSVBKELK-UHFFFAOYSA-N
XLogP4.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Bromo-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 9838225
tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate
CID 46904863
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
rac-tert-butyl N-((1R,2S)-2-(6-bromopyridin-3-yl)cyclopropyl)carbamate
CID 86691195
tert-butyl (2R,3S)-4-methylene-2-(pyridin-3-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453094
Tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 18619778
(S)-tert-Butyl 2-(pyridin-3-yl)pyrrolidine-1-carboxylate
CID 29974707
tert-Butyl 2-(pyridin-3-yl)pyrrolidine-1-carboxylate
CID 46780878
tert-butyl (3aR,6aS)-5-(pyridin-3-yl)-3,3a,4,6a-tetrahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 140469743
tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11393255
Tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 18619788
Tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 20669027

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 146170097) is tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(c1ccc(Br)nc1)C2.
What is the InChIKey of tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is XTQRJZCSVBKELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10/h4,7,9,11-13H,5-6,8H2,1-3H3.
What are the key properties of tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 353.26 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 146170097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).