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

C17H29N3O3 — CID 138462670

IUPACtert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCC(C)n1nnc2c1CCCCCC2OCC(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-12(2)20-13-9-7-6-8-10-14(16(13)18-19-20)22-11-15(21)23-17(3,4)5/h12,14H,6-11H2,1-5H3
InChIKeyQKWCXSQOEMCFMZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.37
Rot. Bonds4

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

tert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (PubChem CID 138462670) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
PubChem CID138462670
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCC(C)n1nnc2c1CCCCCC2OCC(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-12(2)20-13-9-7-6-8-10-14(16(13)18-19-20)22-11-15(21)23-17(3,4)5/h12,14H,6-11H2,1-5H3
InChIKeyQKWCXSQOEMCFMZ-UHFFFAOYSA-N
XLogP3.37
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The IUPAC name of tert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (CID 138462670) is tert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The canonical SMILES for tert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is CC(C)n1nnc2c1CCCCCC2OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The InChIKey is QKWCXSQOEMCFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-12(2)20-13-9-7-6-8-10-14(16(13)18-19-20)22-11-15(21)23-17(3,4)5/h12,14H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
tert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate has a molecular weight of 323.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is sourced from PubChem (CID 138462670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).