tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate

C18H31N3O3 — CID 118284557

IUPACtert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCC(C)(C)OC(=O)COC1CCCCCc2c1nnn2C(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-17(2,3)21-13-10-8-7-9-11-14(16(13)19-20-21)23-12-15(22)24-18(4,5)6/h14H,7-12H2,1-6H3
InChIKeyTVEOKQUXXDKXCN-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate

tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (PubChem CID 118284557) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
PubChem CID118284557
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Nametert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCC(C)(C)OC(=O)COC1CCCCCc2c1nnn2C(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-17(2,3)21-13-10-8-7-9-11-14(16(13)19-20-21)23-12-15(22)24-18(4,5)6/h14H,7-12H2,1-6H3
InChIKeyTVEOKQUXXDKXCN-UHFFFAOYSA-N
XLogP3.55
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The IUPAC name of tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (CID 118284557) is tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The canonical SMILES for tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is CC(C)(C)OC(=O)COC1CCCCCc2c1nnn2C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The InChIKey is TVEOKQUXXDKXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-17(2,3)21-13-10-8-7-9-11-14(16(13)19-20-21)23-12-15(22)24-18(4,5)6/h14H,7-12H2,1-6H3.
What are the key properties of tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate has a molecular weight of 337.46 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is sourced from PubChem (CID 118284557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).