tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate

C21H27Cl2N5O4 — CID 162758276

IUPACtert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate
SMILESCC(C)(C)OC(=O)C(CC1CCC1)N1CON(c2cc(Cl)ccc2-n2cc(Cl)nn2)CO1
InChIInChI=1S/C21H27Cl2N5O4/c1-21(2,3)32-20(29)18(9-14-5-4-6-14)28-13-30-27(12-31-28)17-10-15(22)7-8-16(17)26-11-19(23)24-25-26/h7-8,10-11,14,18H,4-6,9,12-13H2,1-3H3
InChIKeyLYCALGJJFQNFJR-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.37
Rot. Bonds6

About tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate

tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate (PubChem CID 162758276) has the molecular formula C21H27Cl2N5O4 and a molecular weight of 484.38 g/mol. Its IUPAC name is tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate
PubChem CID162758276
Molecular FormulaC21H27Cl2N5O4
Molecular Weight484.38 g/mol
Exact Mass483.14
IUPAC Nametert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate
SMILESCC(C)(C)OC(=O)C(CC1CCC1)N1CON(c2cc(Cl)ccc2-n2cc(Cl)nn2)CO1
InChIInChI=1S/C21H27Cl2N5O4/c1-21(2,3)32-20(29)18(9-14-5-4-6-14)28-13-30-27(12-31-28)17-10-15(22)7-8-16(17)26-11-19(23)24-25-26/h7-8,10-11,14,18H,4-6,9,12-13H2,1-3H3
InChIKeyLYCALGJJFQNFJR-UHFFFAOYSA-N
XLogP4.37
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate?
The IUPAC name of tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate (CID 162758276) is tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate.
What is the SMILES notation for tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate?
The canonical SMILES for tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate is CC(C)(C)OC(=O)C(CC1CCC1)N1CON(c2cc(Cl)ccc2-n2cc(Cl)nn2)CO1.
What is the InChIKey of tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate?
The InChIKey is LYCALGJJFQNFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O4/c1-21(2,3)32-20(29)18(9-14-5-4-6-14)28-13-30-27(12-31-28)17-10-15(22)7-8-16(17)26-11-19(23)24-25-26/h7-8,10-11,14,18H,4-6,9,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate?
tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate has a molecular weight of 484.38 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate is sourced from PubChem (CID 162758276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).