tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate

C25H43N3O4Si — CID 67237397

IUPACtert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
SMILESCOC(CO[Si](C)(C)C(C)(C)C)c1ccc2c(n1)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C25H43N3O4Si/c1-17-14-27(23(29)32-24(2,3)4)15-19-13-18-11-12-20(26-22(18)28(17)19)21(30-8)16-31-33(9,10)25(5,6)7/h11-12,17,19,21H,13-16H2,1-10H3/t17-,19-,21?/m1/s1
InChIKeyMUDNINCUVZPEDU-ONTUJTEPSA-N
MW477.72 g/mol
LogP5.16
Rot. Bonds5

About tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate

tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate (PubChem CID 67237397) has the molecular formula C25H43N3O4Si and a molecular weight of 477.72 g/mol. Its IUPAC name is tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
PubChem CID67237397
Molecular FormulaC25H43N3O4Si
Molecular Weight477.72 g/mol
Exact Mass477.30
IUPAC Nametert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
SMILESCOC(CO[Si](C)(C)C(C)(C)C)c1ccc2c(n1)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C25H43N3O4Si/c1-17-14-27(23(29)32-24(2,3)4)15-19-13-18-11-12-20(26-22(18)28(17)19)21(30-8)16-31-33(9,10)25(5,6)7/h11-12,17,19,21H,13-16H2,1-10H3/t17-,19-,21?/m1/s1
InChIKeyMUDNINCUVZPEDU-ONTUJTEPSA-N
XLogP5.16
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.72
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate (CID 67237397) is tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate is COC(CO[Si](C)(C)C(C)(C)C)c1ccc2c(n1)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
The InChIKey is MUDNINCUVZPEDU-ONTUJTEPSA-N. The full InChI is InChI=1S/C25H43N3O4Si/c1-17-14-27(23(29)32-24(2,3)4)15-19-13-18-11-12-20(26-22(18)28(17)19)21(30-8)16-31-33(9,10)25(5,6)7/h11-12,17,19,21H,13-16H2,1-10H3/t17-,19-,21?/m1/s1.
What are the key properties of tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate has a molecular weight of 477.72 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 67237397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).