18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate

C23H31NO6 — CID 164586142

IUPAC18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC/C=C\CO[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]2C1
InChIInChI=1S/C23H31NO6/c1-23(2,3)30-22(26)24-11-10-17-15-19(24)18-9-8-16(21(25)27-4)14-20(18)29-13-7-5-6-12-28-17/h5-6,8-9,14,17,19H,7,10-13,15H2,1-4H3/b6-5-/t17-,19-/m0/s1
InChIKeyCIUCLBFYKUSYGK-HGFKVBKKSA-N
MW417.50 g/mol
LogP4.27
Rot. Bonds1

About 18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate

18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate (PubChem CID 164586142) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is 18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate.

Molecular Properties

Compound Name18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate
PubChem CID164586142
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC/C=C\CO[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]2C1
InChIInChI=1S/C23H31NO6/c1-23(2,3)30-22(26)24-11-10-17-15-19(24)18-9-8-16(21(25)27-4)14-20(18)29-13-7-5-6-12-28-17/h5-6,8-9,14,17,19H,7,10-13,15H2,1-4H3/b6-5-/t17-,19-/m0/s1
InChIKeyCIUCLBFYKUSYGK-HGFKVBKKSA-N
XLogP4.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate?
The IUPAC name of 18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate (CID 164586142) is 18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate.
What is the SMILES notation for 18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate?
The canonical SMILES for 18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate is COC(=O)c1ccc2c(c1)OCC/C=C\CO[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]2C1.
What is the InChIKey of 18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate?
The InChIKey is CIUCLBFYKUSYGK-HGFKVBKKSA-N. The full InChI is InChI=1S/C23H31NO6/c1-23(2,3)30-22(26)24-11-10-17-15-19(24)18-9-8-16(21(25)27-4)14-20(18)29-13-7-5-6-12-28-17/h5-6,8-9,14,17,19H,7,10-13,15H2,1-4H3/b6-5-/t17-,19-/m0/s1.
What are the key properties of 18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate?
18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate has a molecular weight of 417.50 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate is sourced from PubChem (CID 164586142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).