diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate

C16H20N2O4 — CID 98556608

IUPACdiethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate
SMILESCCOC(=O)N1[C@@H]2C3C4[C@H]5C=C[C@H]4[C@@H]2[C@H]5[C@H]3N1C(=O)OCC
InChIInChI=1S/C16H20N2O4/c1-3-21-15(19)17-13-10-7-5-6-8-9(7)12(13)14(11(8)10)18(17)16(20)22-4-2/h5-14H,3-4H2,1-2H3/t7-,8-,9?,10-,11+,12?,13+,14-/m1/s1
InChIKeyRSHGBAWRRZYYBS-SNDFPQCMSA-N
MW304.35 g/mol
LogP1.88
Rot. Bonds2

About diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate

diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate (PubChem CID 98556608) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate
PubChem CID98556608
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namediethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate
SMILESCCOC(=O)N1[C@@H]2C3C4[C@H]5C=C[C@H]4[C@@H]2[C@H]5[C@H]3N1C(=O)OCC
InChIInChI=1S/C16H20N2O4/c1-3-21-15(19)17-13-10-7-5-6-8-9(7)12(13)14(11(8)10)18(17)16(20)22-4-2/h5-14H,3-4H2,1-2H3/t7-,8-,9?,10-,11+,12?,13+,14-/m1/s1
InChIKeyRSHGBAWRRZYYBS-SNDFPQCMSA-N
XLogP1.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate with MolForge

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Related Compounds

diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
CID 98556516
diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124846420
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
[(1S,4R)-4-ethoxycarbonyloxycyclopent-2-en-1-yl] ethyl carbonate
CID 10514412
diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate
CID 117061260
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
ethyl azetidine-1-carboxylate
CID 14088501
diethyl (1S,6S,7S)-7-(2-ethoxy-2-oxoethyl)-4-methoxy-2,3-diazabicyclo[4.1.0]hept-4-ene-2,3-dicarboxylate
CID 102580480
ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 98091603
ethyl 3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate
CID 5101595

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate?
The IUPAC name of diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate (CID 98556608) is diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate.
What is the SMILES notation for diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate?
The canonical SMILES for diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate is CCOC(=O)N1[C@@H]2C3C4[C@H]5C=C[C@H]4[C@@H]2[C@H]5[C@H]3N1C(=O)OCC.
What is the InChIKey of diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate?
The InChIKey is RSHGBAWRRZYYBS-SNDFPQCMSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-21-15(19)17-13-10-7-5-6-8-9(7)12(13)14(11(8)10)18(17)16(20)22-4-2/h5-14H,3-4H2,1-2H3/t7-,8-,9?,10-,11+,12?,13+,14-/m1/s1.
What are the key properties of diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate?
diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate is sourced from PubChem (CID 98556608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).