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

C18H27N3O3 — CID 21044425

IUPACtert-butyl (9R,13R)-4-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
SMILESCCOc1ccc2c(n1)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C18H27N3O3/c1-6-23-15-8-7-13-9-14-11-20(17(22)24-18(3,4)5)10-12(2)21(14)16(13)19-15/h7-8,12,14H,6,9-11H2,1-5H3/t12-,14-/m1/s1
InChIKeyQKALYXJMPWRSFN-TZMCWYRMSA-N
MW333.43 g/mol
LogP2.85
Rot. Bonds2

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

tert-butyl (9R,13R)-4-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate (PubChem CID 21044425) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (9R,13R)-4-ethoxy-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-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
PubChem CID21044425
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl (9R,13R)-4-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
SMILESCCOc1ccc2c(n1)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C18H27N3O3/c1-6-23-15-8-7-13-9-14-11-20(17(22)24-18(3,4)5)10-12(2)21(14)16(13)19-15/h7-8,12,14H,6,9-11H2,1-5H3/t12-,14-/m1/s1
InChIKeyQKALYXJMPWRSFN-TZMCWYRMSA-N
XLogP2.85
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.85
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)-4-ethoxy-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-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate (CID 21044425) is tert-butyl (9R,13R)-4-ethoxy-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-ethoxy-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-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate is CCOc1ccc2c(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-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
The InChIKey is QKALYXJMPWRSFN-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-6-23-15-8-7-13-9-14-11-20(17(22)24-18(3,4)5)10-12(2)21(14)16(13)19-15/h7-8,12,14H,6,9-11H2,1-5H3/t12-,14-/m1/s1.
What are the key properties of tert-butyl (9R,13R)-4-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
tert-butyl (9R,13R)-4-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.85, 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)-4-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 21044425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).