dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate

C15H15NO5 — CID 15808182

IUPACdimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate
SMILESCOC(=O)[C@@]12[C@H]3[C@@H]4C(=O)N[C@@H]4[C@H]3[C@]1(C(=O)OC)[C@H]1C=C[C@H]12
InChIInChI=1S/C15H15NO5/c1-20-12(18)14-5-3-4-6(5)15(14,13(19)21-2)9-8(14)7-10(9)16-11(7)17/h3-10H,1-2H3,(H,16,17)/t5-,6+,7+,8+,9+,10+,14-,15+/m1/s1
InChIKeyPCPREXIHBOMDOC-KINCQHMNSA-N
MW289.29 g/mol
LogP-0.50
Rot. Bonds2

About dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate

dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate (PubChem CID 15808182) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate
PubChem CID15808182
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namedimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate
SMILESCOC(=O)[C@@]12[C@H]3[C@@H]4C(=O)N[C@@H]4[C@H]3[C@]1(C(=O)OC)[C@H]1C=C[C@H]12
InChIInChI=1S/C15H15NO5/c1-20-12(18)14-5-3-4-6(5)15(14,13(19)21-2)9-8(14)7-10(9)16-11(7)17/h3-10H,1-2H3,(H,16,17)/t5-,6+,7+,8+,9+,10+,14-,15+/m1/s1
InChIKeyPCPREXIHBOMDOC-KINCQHMNSA-N
XLogP-0.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate (CID 15808182) is dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate is COC(=O)[C@@]12[C@H]3[C@@H]4C(=O)N[C@@H]4[C@H]3[C@]1(C(=O)OC)[C@H]1C=C[C@H]12.
What is the InChIKey of dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate?
The InChIKey is PCPREXIHBOMDOC-KINCQHMNSA-N. The full InChI is InChI=1S/C15H15NO5/c1-20-12(18)14-5-3-4-6(5)15(14,13(19)21-2)9-8(14)7-10(9)16-11(7)17/h3-10H,1-2H3,(H,16,17)/t5-,6+,7+,8+,9+,10+,14-,15+/m1/s1.
What are the key properties of dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate?
dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate has a molecular weight of 289.29 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3R,6S,7R,8S,9R,12S)-5-oxo-4-azapentacyclo[6.4.0.02,7.03,6.09,12]dodec-10-ene-1,8-dicarboxylate is sourced from PubChem (CID 15808182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).