7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate

C14H22N4O4 — CID 118394547

IUPAC7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate
SMILESCCOC(=O)c1nc2n(n1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H22N4O4/c1-5-21-12(19)11-15-10-6-7-17(8-9-18(10)16-11)13(20)22-14(2,3)4/h5-9H2,1-4H3
InChIKeyQBQAEYBKYFMRCL-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.25
Rot. Bonds2

About 7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate (PubChem CID 118394547) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate
PubChem CID118394547
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate
SMILESCCOC(=O)c1nc2n(n1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H22N4O4/c1-5-21-12(19)11-15-10-6-7-17(8-9-18(10)16-11)13(20)22-14(2,3)4/h5-9H2,1-4H3
InChIKeyQBQAEYBKYFMRCL-UHFFFAOYSA-N
XLogP1.25
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate (CID 118394547) is 7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate is CCOC(=O)c1nc2n(n1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate?
The InChIKey is QBQAEYBKYFMRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-5-21-12(19)11-15-10-6-7-17(8-9-18(10)16-11)13(20)22-14(2,3)4/h5-9H2,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-ethyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2,7-dicarboxylate is sourced from PubChem (CID 118394547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).