tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C19H27BrN2O3 — CID 134458754

IUPACtert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCN1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2(O)c1ccc(Br)cc1
InChIInChI=1S/C19H27BrN2O3/c1-18(2,3)25-17(23)22-11-14-9-21(4)10-15(12-22)19(14,24)13-5-7-16(20)8-6-13/h5-8,14-15,24H,9-12H2,1-4H3
InChIKeyGZYAJZXHWNZENH-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.07
Rot. Bonds1

About tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 134458754) has the molecular formula C19H27BrN2O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID134458754
Molecular FormulaC19H27BrN2O3
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC Nametert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCN1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2(O)c1ccc(Br)cc1
InChIInChI=1S/C19H27BrN2O3/c1-18(2,3)25-17(23)22-11-14-9-21(4)10-15(12-22)19(14,24)13-5-7-16(20)8-6-13/h5-8,14-15,24H,9-12H2,1-4H3
InChIKeyGZYAJZXHWNZENH-UHFFFAOYSA-N
XLogP3.07
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25129869
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
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9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 134458739
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(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
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tert-butyl 4-(4-bromophenyl)-3-hydroxy-5-(hydroxymethyl)piperidine-1-carboxylate
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CID 140882194
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 134458754) is tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CN1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2(O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is GZYAJZXHWNZENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3/c1-18(2,3)25-17(23)22-11-14-9-21(4)10-15(12-22)19(14,24)13-5-7-16(20)8-6-13/h5-8,14-15,24H,9-12H2,1-4H3.
What are the key properties of tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 411.34 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 134458754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).