13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate

C28H41NO5Si — CID 102380187

IUPAC13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate
SMILESCCOC(=O)C1=C(CCO[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]1[C@@H]1c3ccccc3[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H41NO5Si/c1-10-32-25(30)21-19(15-16-33-35(8,9)28(5,6)7)20-22(21)24-18-14-12-11-13-17(18)23(20)29(24)26(31)34-27(2,3)4/h11-14,20,22-24H,10,15-16H2,1-9H3/t20-,22-,23+,24-/m0/s1
InChIKeyCMAZMLNVOSXMPL-XGAJZPNHSA-N
MW499.72 g/mol
LogP6.55
Rot. Bonds6

About 13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate

13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate (PubChem CID 102380187) has the molecular formula C28H41NO5Si and a molecular weight of 499.72 g/mol. Its IUPAC name is 13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate.

Molecular Properties

Compound Name13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate
PubChem CID102380187
Molecular FormulaC28H41NO5Si
Molecular Weight499.72 g/mol
Exact Mass499.28
IUPAC Name13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate
SMILESCCOC(=O)C1=C(CCO[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]1[C@@H]1c3ccccc3[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H41NO5Si/c1-10-32-25(30)21-19(15-16-33-35(8,9)28(5,6)7)20-22(21)24-18-14-12-11-13-17(18)23(20)29(24)26(31)34-27(2,3)4/h11-14,20,22-24H,10,15-16H2,1-9H3/t20-,22-,23+,24-/m0/s1
InChIKeyCMAZMLNVOSXMPL-XGAJZPNHSA-N
XLogP6.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate?
The IUPAC name of 13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate (CID 102380187) is 13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate.
What is the SMILES notation for 13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate?
The canonical SMILES for 13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate is CCOC(=O)C1=C(CCO[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]1[C@@H]1c3ccccc3[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate?
The InChIKey is CMAZMLNVOSXMPL-XGAJZPNHSA-N. The full InChI is InChI=1S/C28H41NO5Si/c1-10-32-25(30)21-19(15-16-33-35(8,9)28(5,6)7)20-22(21)24-18-14-12-11-13-17(18)23(20)29(24)26(31)34-27(2,3)4/h11-14,20,22-24H,10,15-16H2,1-9H3/t20-,22-,23+,24-/m0/s1.
What are the key properties of 13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate?
13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate has a molecular weight of 499.72 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate is sourced from PubChem (CID 102380187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).