tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

C18H22BrN3O3 — CID 66817048

IUPACtert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1cccc(Br)c1)NC2=O
InChIInChI=1S/C18H22BrN3O3/c1-17(2,3)25-16(24)22-9-7-18(8-10-22)15(23)20-14(21-18)12-5-4-6-13(19)11-12/h4-6,11H,7-10H2,1-3H3,(H,20,21,23)
InChIKeyPREGGCKNTUAYIF-UHFFFAOYSA-N
MW408.30 g/mol
LogP3.10
Rot. Bonds1

About tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 66817048) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID66817048
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Nametert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1cccc(Br)c1)NC2=O
InChIInChI=1S/C18H22BrN3O3/c1-17(2,3)25-16(24)22-9-7-18(8-10-22)15(23)20-14(21-18)12-5-4-6-13(19)11-12/h4-6,11H,7-10H2,1-3H3,(H,20,21,23)
InChIKeyPREGGCKNTUAYIF-UHFFFAOYSA-N
XLogP3.10
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 66817048) is tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1cccc(Br)c1)NC2=O.
What is the InChIKey of tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is PREGGCKNTUAYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-17(2,3)25-16(24)22-9-7-18(8-10-22)15(23)20-14(21-18)12-5-4-6-13(19)11-12/h4-6,11H,7-10H2,1-3H3,(H,20,21,23).
What are the key properties of tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 408.30 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 66817048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).