tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate

C19H31N3O2 — CID 167945088

IUPACtert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2nnc3n2CCCCCC3)CC1
InChIInChI=1S/C19H31N3O2/c1-19(2,3)24-18(23)15-11-9-14(10-12-15)17-21-20-16-8-6-4-5-7-13-22(16)17/h14-15H,4-13H2,1-3H3
InChIKeyBSLYEPPFGAEWBQ-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.01
Rot. Bonds2

About tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate

tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate (PubChem CID 167945088) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate
PubChem CID167945088
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Nametert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2nnc3n2CCCCCC3)CC1
InChIInChI=1S/C19H31N3O2/c1-19(2,3)24-18(23)15-11-9-14(10-12-15)17-21-20-16-8-6-4-5-7-13-22(16)17/h14-15H,4-13H2,1-3H3
InChIKeyBSLYEPPFGAEWBQ-UHFFFAOYSA-N
XLogP4.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate (CID 167945088) is tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(c2nnc3n2CCCCCC3)CC1.
What is the InChIKey of tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate?
The InChIKey is BSLYEPPFGAEWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-19(2,3)24-18(23)15-11-9-14(10-12-15)17-21-20-16-8-6-4-5-7-13-22(16)17/h14-15H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate?
tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate has a molecular weight of 333.48 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 167945088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).