tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H21BrN2O2 — CID 11164017

IUPACtert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1cncc(Br)c1)C2
InChIInChI=1S/C16H21BrN2O2/c1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10/h6,8-9,12-14H,4-5,7H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyRBIZXFIZLMWWSD-BFHYXJOUSA-N
MW353.26 g/mol
LogP4.10
Rot. Bonds1

About tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 11164017) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID11164017
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Nametert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1cncc(Br)c1)C2
InChIInChI=1S/C16H21BrN2O2/c1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10/h6,8-9,12-14H,4-5,7H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyRBIZXFIZLMWWSD-BFHYXJOUSA-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

Analyze tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(6-Bromo-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 9838225
tert-butyl (3aR,6aS)-5-(pyridin-3-yl)-3,3a,4,6a-tetrahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 140469743
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
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate
CID 58472186
4-(5-Bromo-3-methyl-2-pyridinyl)-4-fluoro-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 68003938
Tert-butyl 2-[5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 68044246
(S)-4-(5-bromo-pyridin-3-ylmethyl)-3-(4-fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 68748476
Tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68748478
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 72678881
Tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 72678882
Tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 72678883

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 11164017) is tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1cncc(Br)c1)C2.
What is the InChIKey of tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is RBIZXFIZLMWWSD-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10/h6,8-9,12-14H,4-5,7H2,1-3H3/t12-,13+,14+/m0/s1.
What are the key properties of tert-butyl (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,2R,4S)-2-(5-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 (1R,2R,4S)-2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 11164017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).