tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C18H25BrN2O2 — CID 176563684

IUPACtert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCc1ccc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)cc1Br
InChIInChI=1S/C18H25BrN2O2/c1-12-5-6-13(9-16(12)19)21-14-7-8-15(21)11-20(10-14)17(22)23-18(2,3)4/h5-6,9,14-15H,7-8,10-11H2,1-4H3
InChIKeyNQHGPNHZCVLMSX-UHFFFAOYSA-N
MW381.31 g/mol
LogP4.35
Rot. Bonds1

About tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 176563684) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID176563684
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Nametert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCc1ccc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)cc1Br
InChIInChI=1S/C18H25BrN2O2/c1-12-5-6-13(9-16(12)19)21-14-7-8-15(21)11-20(10-14)17(22)23-18(2,3)4/h5-6,9,14-15H,7-8,10-11H2,1-4H3
InChIKeyNQHGPNHZCVLMSX-UHFFFAOYSA-N
XLogP4.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 177309388
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139530896
tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164540869
tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139531215
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164874988
tert-butyl 8-(3-chloroquinolin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166485622
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 122507916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 176563684) is tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is Cc1ccc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)cc1Br.
What is the InChIKey of tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is NQHGPNHZCVLMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-12-5-6-13(9-16(12)19)21-14-7-8-15(21)11-20(10-14)17(22)23-18(2,3)4/h5-6,9,14-15H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 381.31 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 176563684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).