ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate

C18H30N2O4 — CID 23635831

IUPACditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC=CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O4/c1-17(2,3)23-15(21)19-11-13-9-7-8-10-14(12-19)20(13)16(22)24-18(4,5)6/h7-8,13-14H,9-12H2,1-6H3/t13-,14+
InChIKeyCSKOAWGHVMROJX-OKILXGFUSA-N
MW338.45 g/mol
LogP3.56
Rot. Bonds

About ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate

ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate (PubChem CID 23635831) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate
PubChem CID23635831
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nameditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC=CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O4/c1-17(2,3)23-15(21)19-11-13-9-7-8-10-14(12-19)20(13)16(22)24-18(4,5)6/h7-8,13-14H,9-12H2,1-6H3/t13-,14+
InChIKeyCSKOAWGHVMROJX-OKILXGFUSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate with MolForge

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Related Compounds

tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 69445076
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate?
The IUPAC name of ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate (CID 23635831) is ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate.
What is the SMILES notation for ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate?
The canonical SMILES for ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC=CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate?
The InChIKey is CSKOAWGHVMROJX-OKILXGFUSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-17(2,3)23-15(21)19-11-13-9-7-8-10-14(12-19)20(13)16(22)24-18(4,5)6/h7-8,13-14H,9-12H2,1-6H3/t13-,14+.
What are the key properties of ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate?
ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate has a molecular weight of 338.45 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate is sourced from PubChem (CID 23635831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).