tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H25BrN2O2 — CID 68682686

IUPACtert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1ccc3cc(Br)ccc3c1)C2
InChIInChI=1S/C21H25BrN2O2/c1-21(2,3)26-20(25)24-18-8-9-19(24)13-23(12-18)17-7-5-14-10-16(22)6-4-15(14)11-17/h4-7,10-11,18-19H,8-9,12-13H2,1-3H3
InChIKeyYHLSHXCHAGPBOH-UHFFFAOYSA-N
MW417.35 g/mol
LogP5.19
Rot. Bonds1

About tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 68682686) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID68682686
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Nametert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1ccc3cc(Br)ccc3c1)C2
InChIInChI=1S/C21H25BrN2O2/c1-21(2,3)26-20(25)24-18-8-9-19(24)13-23(12-18)17-7-5-14-10-16(22)6-4-15(14)11-17/h4-7,10-11,18-19H,8-9,12-13H2,1-3H3
InChIKeyYHLSHXCHAGPBOH-UHFFFAOYSA-N
XLogP5.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 68682686) is tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1ccc3cc(Br)ccc3c1)C2.
What is the InChIKey of tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YHLSHXCHAGPBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-21(2,3)26-20(25)24-18-8-9-19(24)13-23(12-18)17-7-5-14-10-16(22)6-4-15(14)11-17/h4-7,10-11,18-19H,8-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 417.35 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-bromonaphthalen-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 68682686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).