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

C20H28N2O4 — CID 129276127

IUPACtert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccc(CN2CC3CN(C(=O)OC(C)(C)C)CC(C2)C3=O)cc1
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)22-12-15-10-21(11-16(13-22)18(15)23)9-14-5-7-17(25-4)8-6-14/h5-8,15-16H,9-13H2,1-4H3
InChIKeyXIPWWJDEGYDZFM-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.56
Rot. Bonds3

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

tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 129276127) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID129276127
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccc(CN2CC3CN(C(=O)OC(C)(C)C)CC(C2)C3=O)cc1
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)22-12-15-10-21(11-16(13-22)18(15)23)9-14-5-7-17(25-4)8-6-14/h5-8,15-16H,9-13H2,1-4H3
InChIKeyXIPWWJDEGYDZFM-UHFFFAOYSA-N
XLogP2.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
CID 137403777
tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 129011359
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl 3-[2-[(4-methoxyphenyl)methylsulfamoyl]ethyl]azetidine-1-carboxylate
CID 163274974
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 73013256
tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate
CID 67371862
tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 166066252
tert-butyl 12-[(4-methoxyphenyl)methyl]-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118567365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 129276127) is tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is COc1ccc(CN2CC3CN(C(=O)OC(C)(C)C)CC(C2)C3=O)cc1.
What is the InChIKey of tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is XIPWWJDEGYDZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)22-12-15-10-21(11-16(13-22)18(15)23)9-14-5-7-17(25-4)8-6-14/h5-8,15-16H,9-13H2,1-4H3.
What are the key properties of tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 129276127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).