ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate

C20H30N2O5 — CID 122391816

IUPACditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3CN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21
InChIInChI=1S/C20H30N2O5/c1-19(2,3)26-17(24)14-10-9-13-8-7-12-11-21(15(12)16(23)22(13)14)18(25)27-20(4,5)6/h7-8,12-15H,9-11H2,1-6H3/t12-,13-,14-,15-/m0/s1
InChIKeyANEHBFANBDQJIO-AJNGGQMLSA-N
MW378.47 g/mol
LogP2.49
Rot. Bonds1

About ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate

ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate (PubChem CID 122391816) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate
PubChem CID122391816
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nameditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3CN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21
InChIInChI=1S/C20H30N2O5/c1-19(2,3)26-17(24)14-10-9-13-8-7-12-11-21(15(12)16(23)22(13)14)18(25)27-20(4,5)6/h7-8,12-15H,9-11H2,1-6H3/t12-,13-,14-,15-/m0/s1
InChIKeyANEHBFANBDQJIO-AJNGGQMLSA-N
XLogP2.49
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (3S,7R,10R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate
CID 56849906
(3S,6S,7R,9aR)-tert-Butyl 6-((tert-butoxycarbonyl)amino)-7-methyl-5-oxo-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-3-carboxylate
CID 86715159
ditert-butyl (1S,4S,7S,8Z,10R)-2-oxo-3,12-diazatricyclo[8.2.1.03,7]tridec-8-ene-4,12-dicarboxylate
CID 68171119
tert-butyl (3S,6S,7S,9aR)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 73669490
4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate
CID 24883286
tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-enylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 68171118
ditert-butyl (3S,6R,8aS)-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate
CID 71268124
tert-butyl (3S,6S,7R)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 73669488
Ditert-butyl 5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1',3-dicarboxylate
CID 78058345
tert-butyl (2S,5S)-5-ethenyl-1-[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 88856844
ditert-butyl (1S,4S,7R,10R)-2-oxo-3,14-diazatricyclo[8.4.0.03,7]tetradec-8-ene-4,14-dicarboxylate
CID 122391815
tert-butyl (3S,6S,7S)-7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 123276153

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate?
The IUPAC name of ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate (CID 122391816) is ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate?
The canonical SMILES for ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@@H]2C=C[C@H]3CN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21.
What is the InChIKey of ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate?
The InChIKey is ANEHBFANBDQJIO-AJNGGQMLSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-19(2,3)26-17(24)14-10-9-13-8-7-12-11-21(15(12)16(23)22(13)14)18(25)27-20(4,5)6/h7-8,12-15H,9-11H2,1-6H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate?
ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate has a molecular weight of 378.47 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S,6S,9R,12S)-2-oxo-1,4-diazatricyclo[7.3.0.03,6]dodec-7-ene-4,12-dicarboxylate is sourced from PubChem (CID 122391816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).