11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate

C22H26N2O5 — CID 162418026

IUPAC11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]23C(=N1)CCC(=O)C[C@H]2N(C(=O)OC(C)(C)C)c1ccccc13
InChIInChI=1S/C22H26N2O5/c1-21(2,3)29-20(27)24-16-8-6-5-7-14(16)22-12-15(19(26)28-4)23-17(22)10-9-13(25)11-18(22)24/h5-8,15,18H,9-12H2,1-4H3/t15-,18+,22-/m0/s1
InChIKeyYBNCWURMKWIGKQ-REDKUUPNSA-N
MW398.46 g/mol
LogP3.19
Rot. Bonds1

About 11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate

11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate (PubChem CID 162418026) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate.

Molecular Properties

Compound Name11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate
PubChem CID162418026
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]23C(=N1)CCC(=O)C[C@H]2N(C(=O)OC(C)(C)C)c1ccccc13
InChIInChI=1S/C22H26N2O5/c1-21(2,3)29-20(27)24-16-8-6-5-7-14(16)22-12-15(19(26)28-4)23-17(22)10-9-13(25)11-18(22)24/h5-8,15,18H,9-12H2,1-4H3/t15-,18+,22-/m0/s1
InChIKeyYBNCWURMKWIGKQ-REDKUUPNSA-N
XLogP3.19
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate?
The IUPAC name of 11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate (CID 162418026) is 11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate.
What is the SMILES notation for 11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate?
The canonical SMILES for 11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate is COC(=O)[C@@H]1C[C@]23C(=N1)CCC(=O)C[C@H]2N(C(=O)OC(C)(C)C)c1ccccc13.
What is the InChIKey of 11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate?
The InChIKey is YBNCWURMKWIGKQ-REDKUUPNSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-21(2,3)29-20(27)24-16-8-6-5-7-14(16)22-12-15(19(26)28-4)23-17(22)10-9-13(25)11-18(22)24/h5-8,15,18H,9-12H2,1-4H3/t15-,18+,22-/m0/s1.
What are the key properties of 11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate?
11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-O-tert-butyl 3-O-methyl (1R,3S,10R)-8-oxo-4,11-diazatetracyclo[8.7.0.01,5.012,17]heptadeca-4,12,14,16-tetraene-3,11-dicarboxylate is sourced from PubChem (CID 162418026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).