tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate

C19H29N3O3 — CID 69356630

IUPACtert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCCOc1cc2c(nc1C)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C19H29N3O3/c1-7-24-16-9-14-8-15-11-21(18(23)25-19(4,5)6)10-12(2)22(15)17(14)20-13(16)3/h9,12,15H,7-8,10-11H2,1-6H3/t12-,15-/m1/s1
InChIKeyYMTLEPKHONWFJJ-IUODEOHRSA-N
MW347.46 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate

tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (PubChem CID 69356630) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
PubChem CID69356630
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCCOc1cc2c(nc1C)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C19H29N3O3/c1-7-24-16-9-14-8-15-11-21(18(23)25-19(4,5)6)10-12(2)22(15)17(14)20-13(16)3/h9,12,15H,7-8,10-11H2,1-6H3/t12-,15-/m1/s1
InChIKeyYMTLEPKHONWFJJ-IUODEOHRSA-N
XLogP3.16
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The IUPAC name of tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (CID 69356630) is tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The canonical SMILES for tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is CCOc1cc2c(nc1C)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The InChIKey is YMTLEPKHONWFJJ-IUODEOHRSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-7-24-16-9-14-8-15-11-21(18(23)25-19(4,5)6)10-12(2)22(15)17(14)20-13(16)3/h9,12,15H,7-8,10-11H2,1-6H3/t12-,15-/m1/s1.
What are the key properties of tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 69356630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).