ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate

C18H32N2O4 — CID 69231191

IUPACditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCCC1CN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O4/c1-17(2,3)23-15(21)19-11-14-10-8-7-9-13(19)12-20(14)16(22)24-18(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyWKRRGBLYFWOXRT-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.79
Rot. Bonds

About ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate

ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate (PubChem CID 69231191) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
PubChem CID69231191
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Nameditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCCC1CN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O4/c1-17(2,3)23-15(21)19-11-14-10-8-7-9-13(19)12-20(14)16(22)24-18(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyWKRRGBLYFWOXRT-UHFFFAOYSA-N
XLogP3.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
CID 75360755
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91236475
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate?
The IUPAC name of ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate (CID 69231191) is ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate.
What is the SMILES notation for ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate?
The canonical SMILES for ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate is CC(C)(C)OC(=O)N1CC2CCCCC1CN2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate?
The InChIKey is WKRRGBLYFWOXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-17(2,3)23-15(21)19-11-14-10-8-7-9-13(19)12-20(14)16(22)24-18(4,5)6/h13-14H,7-12H2,1-6H3.
What are the key properties of ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate?
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate has a molecular weight of 340.46 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate is sourced from PubChem (CID 69231191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).