tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate

C16H28N4O3 — CID 136557191

IUPACtert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
SMILESCCOCc1nnc2n1CCN(C(=O)OC(C)(C)C)C(C)(C)C2
InChIInChI=1S/C16H28N4O3/c1-7-22-11-13-18-17-12-10-16(5,6)20(9-8-19(12)13)14(21)23-15(2,3)4/h7-11H2,1-6H3
InChIKeyMUYZMCMXARRNMM-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate

tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate (PubChem CID 136557191) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
PubChem CID136557191
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Nametert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
SMILESCCOCc1nnc2n1CCN(C(=O)OC(C)(C)C)C(C)(C)C2
InChIInChI=1S/C16H28N4O3/c1-7-22-11-13-18-17-12-10-16(5,6)20(9-8-19(12)13)14(21)23-15(2,3)4/h7-11H2,1-6H3
InChIKeyMUYZMCMXARRNMM-UHFFFAOYSA-N
XLogP2.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The IUPAC name of tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate (CID 136557191) is tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The canonical SMILES for tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate is CCOCc1nnc2n1CCN(C(=O)OC(C)(C)C)C(C)(C)C2.
What is the InChIKey of tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The InChIKey is MUYZMCMXARRNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-7-22-11-13-18-17-12-10-16(5,6)20(9-8-19(12)13)14(21)23-15(2,3)4/h7-11H2,1-6H3.
What are the key properties of tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate has a molecular weight of 324.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 136557191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).