tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate

C18H24ClN3O3 — CID 86596339

IUPACtert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate
SMILESCCOc1cc2cc3n(c2nc1Cl)[C@H](C)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C18H24ClN3O3/c1-6-24-14-8-12-7-13-10-21(17(23)25-18(3,4)5)9-11(2)22(13)16(12)20-15(14)19/h7-8,11H,6,9-10H2,1-5H3/t11-/m1/s1
InChIKeyLHWFTZIUGLWEPI-LLVKDONJSA-N
MW365.86 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate

tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate (PubChem CID 86596339) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate
PubChem CID86596339
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Nametert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate
SMILESCCOc1cc2cc3n(c2nc1Cl)[C@H](C)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C18H24ClN3O3/c1-6-24-14-8-12-7-13-10-21(17(23)25-18(3,4)5)9-11(2)22(13)16(12)20-15(14)19/h7-8,11H,6,9-10H2,1-5H3/t11-/m1/s1
InChIKeyLHWFTZIUGLWEPI-LLVKDONJSA-N
XLogP4.40
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate?
The IUPAC name of tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate (CID 86596339) is tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate is CCOc1cc2cc3n(c2nc1Cl)[C@H](C)CN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate?
The InChIKey is LHWFTZIUGLWEPI-LLVKDONJSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-6-24-14-8-12-7-13-10-21(17(23)25-18(3,4)5)9-11(2)22(13)16(12)20-15(14)19/h7-8,11H,6,9-10H2,1-5H3/t11-/m1/s1.
What are the key properties of tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate?
tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate has a molecular weight of 365.86 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate is sourced from PubChem (CID 86596339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).