ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate

C19H29BrN4O4 — CID 46849962

IUPACditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)N(c2ccc(Br)cn2)CC1
InChIInChI=1S/C19H29BrN4O4/c1-18(2,3)27-16(25)22-9-11-23(15-8-7-14(20)13-21-15)24(12-10-22)17(26)28-19(4,5)6/h7-8,13H,9-12H2,1-6H3
InChIKeyZJCFQZLUJSTXIW-UHFFFAOYSA-N
MW457.37 g/mol
LogP4.05
Rot. Bonds1

About ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate

ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate (PubChem CID 46849962) has the molecular formula C19H29BrN4O4 and a molecular weight of 457.37 g/mol. Its IUPAC name is ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate
PubChem CID46849962
Molecular FormulaC19H29BrN4O4
Molecular Weight457.37 g/mol
Exact Mass456.14
IUPAC Nameditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)N(c2ccc(Br)cn2)CC1
InChIInChI=1S/C19H29BrN4O4/c1-18(2,3)27-16(25)22-9-11-23(15-8-7-14(20)13-21-15)24(12-10-22)17(26)28-19(4,5)6/h7-8,13H,9-12H2,1-6H3
InChIKeyZJCFQZLUJSTXIW-UHFFFAOYSA-N
XLogP4.05
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate
CID 59531439
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767
tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate
CID 165371160
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 35375714
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 66863540
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 176816721
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate?
The IUPAC name of ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate (CID 46849962) is ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)N(c2ccc(Br)cn2)CC1.
What is the InChIKey of ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate?
The InChIKey is ZJCFQZLUJSTXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O4/c1-18(2,3)27-16(25)22-9-11-23(15-8-7-14(20)13-21-15)24(12-10-22)17(26)28-19(4,5)6/h7-8,13H,9-12H2,1-6H3.
What are the key properties of ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate?
ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate has a molecular weight of 457.37 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate is sourced from PubChem (CID 46849962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).