ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate

C18H30N2O4 — CID 118111531

IUPACditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C1CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C18H30N2O4/c1-17(2,3)23-15(21)19-7-11-12(8-19)14-10-20(9-13(11)14)16(22)24-18(4,5)6/h11-14H,7-10H2,1-6H3
InChIKeySJMIQGSZTCGLTG-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.97
Rot. Bonds

About ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate

ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate (PubChem CID 118111531) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
PubChem CID118111531
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nameditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C1CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C18H30N2O4/c1-17(2,3)23-15(21)19-7-11-12(8-19)14-10-20(9-13(11)14)16(22)24-18(4,5)6/h11-14H,7-10H2,1-6H3
InChIKeySJMIQGSZTCGLTG-UHFFFAOYSA-N
XLogP2.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 6-(dimethylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69499244
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate?
The IUPAC name of ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate (CID 118111531) is ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate.
What is the SMILES notation for ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate?
The canonical SMILES for ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C1CN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate?
The InChIKey is SJMIQGSZTCGLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-17(2,3)23-15(21)19-7-11-12(8-19)14-10-20(9-13(11)14)16(22)24-18(4,5)6/h11-14H,7-10H2,1-6H3.
What are the key properties of ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate?
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate has a molecular weight of 338.45 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate is sourced from PubChem (CID 118111531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).