tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate

C19H25N3O3 — CID 134950588

IUPACtert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
SMILESCOc1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)N=N2)cc1
InChIInChI=1S/C19H25N3O3/c1-18(2,3)25-17(23)22-11-9-19(10-12-22)13-16(20-21-19)14-5-7-15(24-4)8-6-14/h5-8,13H,9-12H2,1-4H3
InChIKeyQUPQAAKTMNPXFB-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.27
Rot. Bonds2

About tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate

tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate (PubChem CID 134950588) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
PubChem CID134950588
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
SMILESCOc1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)N=N2)cc1
InChIInChI=1S/C19H25N3O3/c1-18(2,3)25-17(23)22-11-9-19(10-12-22)13-16(20-21-19)14-5-7-15(24-4)8-6-14/h5-8,13H,9-12H2,1-4H3
InChIKeyQUPQAAKTMNPXFB-UHFFFAOYSA-N
XLogP4.27
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate (CID 134950588) is tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate is COc1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)N=N2)cc1.
What is the InChIKey of tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?
The InChIKey is QUPQAAKTMNPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-18(2,3)25-17(23)22-11-9-19(10-12-22)13-16(20-21-19)14-5-7-15(24-4)8-6-14/h5-8,13H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?
tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate is sourced from PubChem (CID 134950588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).