tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

C20H30N2O2 — CID 155220662

IUPACtert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3ccccc3)C(C1)C(C)(C)C2
InChIInChI=1S/C20H30N2O2/c1-19(2,3)24-18(23)21-12-15-11-20(4,5)17(14-21)22(13-15)16-9-7-6-8-10-16/h6-10,15,17H,11-14H2,1-5H3
InChIKeyXTLAJNKMRJFHLD-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.16
Rot. Bonds1

About tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (PubChem CID 155220662) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
PubChem CID155220662
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Nametert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3ccccc3)C(C1)C(C)(C)C2
InChIInChI=1S/C20H30N2O2/c1-19(2,3)24-18(23)21-12-15-11-20(4,5)17(14-21)22(13-15)16-9-7-6-8-10-16/h6-10,15,17H,11-14H2,1-5H3
InChIKeyXTLAJNKMRJFHLD-UHFFFAOYSA-N
XLogP4.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5S)-6-(4-hydroxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 138543743
tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane
CID 158736085
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one
CID 158236636
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
CID 67333470
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 141032562
tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 11345968
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate
CID 10613806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (CID 155220662) is tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CN(c3ccccc3)C(C1)C(C)(C)C2.
What is the InChIKey of tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The InChIKey is XTLAJNKMRJFHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-19(2,3)24-18(23)21-12-15-11-20(4,5)17(14-21)22(13-15)16-9-7-6-8-10-16/h6-10,15,17H,11-14H2,1-5H3.
What are the key properties of tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is sourced from PubChem (CID 155220662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).