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

C20H29F2N3O3 — CID 69358054

IUPACtert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCCOCc1cc2c(nc1C(F)F)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C20H29F2N3O3/c1-6-27-11-14-7-13-8-15-10-24(19(26)28-20(3,4)5)9-12(2)25(15)18(13)23-16(14)17(21)22/h7,12,15,17H,6,8-11H2,1-5H3/t12-,15-/m1/s1
InChIKeyKXTHMTMJFDIZQC-IUODEOHRSA-N
MW397.47 g/mol
LogP3.93
Rot. Bonds4

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

tert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (PubChem CID 69358054) has the molecular formula C20H29F2N3O3 and a molecular weight of 397.47 g/mol. Its IUPAC name is tert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
PubChem CID69358054
Molecular FormulaC20H29F2N3O3
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Nametert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCCOCc1cc2c(nc1C(F)F)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C20H29F2N3O3/c1-6-27-11-14-7-13-8-15-10-24(19(26)28-20(3,4)5)9-12(2)25(15)18(13)23-16(14)17(21)22/h7,12,15,17H,6,8-11H2,1-5H3/t12-,15-/m1/s1
InChIKeyKXTHMTMJFDIZQC-IUODEOHRSA-N
XLogP3.93
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The IUPAC name of tert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (CID 69358054) is tert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-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)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The canonical SMILES for tert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is CCOCc1cc2c(nc1C(F)F)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-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The InChIKey is KXTHMTMJFDIZQC-IUODEOHRSA-N. The full InChI is InChI=1S/C20H29F2N3O3/c1-6-27-11-14-7-13-8-15-10-24(19(26)28-20(3,4)5)9-12(2)25(15)18(13)23-16(14)17(21)22/h7,12,15,17H,6,8-11H2,1-5H3/t12-,15-/m1/s1.
What are the key properties of tert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
tert-butyl (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.93, 4 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-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 69358054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).