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

C16H27N3O3 — CID 138462671

IUPACtert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCCn1nnc2c1CCCCCC2OCC(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O3/c1-5-19-12-9-7-6-8-10-13(15(12)17-18-19)21-11-14(20)22-16(2,3)4/h13H,5-11H2,1-4H3
InChIKeyNXCKOBIWTAYAKG-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.81
Rot. Bonds4

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

tert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (PubChem CID 138462671) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
PubChem CID138462671
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCCn1nnc2c1CCCCCC2OCC(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O3/c1-5-19-12-9-7-6-8-10-13(15(12)17-18-19)21-11-14(20)22-16(2,3)4/h13H,5-11H2,1-4H3
InChIKeyNXCKOBIWTAYAKG-UHFFFAOYSA-N
XLogP2.81
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.81
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-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The IUPAC name of tert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (CID 138462671) is tert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The canonical SMILES for tert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is CCn1nnc2c1CCCCCC2OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The InChIKey is NXCKOBIWTAYAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-5-19-12-9-7-6-8-10-13(15(12)17-18-19)21-11-14(20)22-16(2,3)4/h13H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
tert-butyl 2-[(1-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate has a molecular weight of 309.41 g/mol, XLogP of 2.81, 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-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is sourced from PubChem (CID 138462671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).