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

C22H34N4O4 — CID 67550447

IUPACtert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC2Cc3ccc(COC(=O)NC(C)(C)C)nc3N12
InChIInChI=1S/C22H34N4O4/c1-14-11-25(20(28)30-22(5,6)7)12-17-10-15-8-9-16(23-18(15)26(14)17)13-29-19(27)24-21(2,3)4/h8-9,14,17H,10-13H2,1-7H3,(H,24,27)
InChIKeyLRUTYGSURQSCPZ-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.48
Rot. Bonds2

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

tert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate (PubChem CID 67550447) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
PubChem CID67550447
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Nametert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC2Cc3ccc(COC(=O)NC(C)(C)C)nc3N12
InChIInChI=1S/C22H34N4O4/c1-14-11-25(20(28)30-22(5,6)7)12-17-10-15-8-9-16(23-18(15)26(14)17)13-29-19(27)24-21(2,3)4/h8-9,14,17H,10-13H2,1-7H3,(H,24,27)
InChIKeyLRUTYGSURQSCPZ-UHFFFAOYSA-N
XLogP3.48
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(9R,13R)-4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
CID 150634348
(9R,13R)-4-(hydroxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
CID 141072830
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
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
(9R,13R)-4-(3-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
CID 151513136
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 (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 4-(tert-butylcarbamoyloxymethyl)-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 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate (CID 67550447) is tert-butyl 4-(tert-butylcarbamoyloxymethyl)-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 4-(tert-butylcarbamoyloxymethyl)-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 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC2Cc3ccc(COC(=O)NC(C)(C)C)nc3N12.
What is the InChIKey of tert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
The InChIKey is LRUTYGSURQSCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-14-11-25(20(28)30-22(5,6)7)12-17-10-15-8-9-16(23-18(15)26(14)17)13-29-19(27)24-21(2,3)4/h8-9,14,17H,10-13H2,1-7H3,(H,24,27).
What are the key properties of tert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
tert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 67550447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).