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

C17H29N3O3 — CID 138626235

IUPACpropan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCC(C)OC(=O)COC1CCCCCc2c1nnn2C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-12(2)23-15(21)11-22-14-10-8-6-7-9-13-16(14)18-19-20(13)17(3,4)5/h12,14H,6-11H2,1-5H3
InChIKeyCFITXFBRVFZOOA-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.16
Rot. Bonds4

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

propan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (PubChem CID 138626235) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is propan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
PubChem CID138626235
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Namepropan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCC(C)OC(=O)COC1CCCCCc2c1nnn2C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-12(2)23-15(21)11-22-14-10-8-6-7-9-13-16(14)18-19-20(13)17(3,4)5/h12,14H,6-11H2,1-5H3
InChIKeyCFITXFBRVFZOOA-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The IUPAC name of propan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (CID 138626235) is propan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The canonical SMILES for propan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is CC(C)OC(=O)COC1CCCCCc2c1nnn2C(C)(C)C.
What is the InChIKey of propan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The InChIKey is CFITXFBRVFZOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-12(2)23-15(21)11-22-14-10-8-6-7-9-13-16(14)18-19-20(13)17(3,4)5/h12,14H,6-11H2,1-5H3.
What are the key properties of propan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
propan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate has a molecular weight of 323.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is sourced from PubChem (CID 138626235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).