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

C19H29N3O4S — CID 69359679

IUPACtert-butyl (9R,13R)-5-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCCS(=O)(=O)c1cc2c(nc1C)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C19H29N3O4S/c1-7-27(24,25)16-9-14-8-15-11-21(18(23)26-19(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
InChIKeyRIIKZXCLAZWVAY-IUODEOHRSA-N
MW395.53 g/mol
LogP2.55
Rot. Bonds2

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

tert-butyl (9R,13R)-5-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (PubChem CID 69359679) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is tert-butyl (9R,13R)-5-ethylsulfonyl-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-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
PubChem CID69359679
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Nametert-butyl (9R,13R)-5-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCCS(=O)(=O)c1cc2c(nc1C)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C19H29N3O4S/c1-7-27(24,25)16-9-14-8-15-11-21(18(23)26-19(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
InChIKeyRIIKZXCLAZWVAY-IUODEOHRSA-N
XLogP2.55
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 86596359
tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 86596356
tert-butyl (9R,13R)-4-ethyl-5-formyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 86596360
tert-butyl (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 69359439
tert-butyl (9R,13R)-4-(fluoromethyl)-5-formyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 87797321
tert-butyl (9R,13R)-5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69357005
tert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 67550447
tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69357177
tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-methoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69360155
tert-butyl (9R,13R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 67239093
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
tert-butyl (10aS)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 70005026

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,13R)-5-ethylsulfonyl-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-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (CID 69359679) is tert-butyl (9R,13R)-5-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is CCS(=O)(=O)c1cc2c(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-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The InChIKey is RIIKZXCLAZWVAY-IUODEOHRSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-7-27(24,25)16-9-14-8-15-11-21(18(23)26-19(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-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
tert-butyl (9R,13R)-5-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R,13R)-5-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 69359679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).