tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate

C33H44N2O5 — CID 59138168

IUPACtert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Oc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C33H44N2O5/c1-7-8-12-28-34-33(21-10-9-11-22-33)29(36)35(28)23-24-13-15-25(16-14-24)38-26-17-19-27(20-18-26)39-32(5,6)30(37)40-31(2,3)4/h13-20H,7-12,21-23H2,1-6H3
InChIKeyIVQXYYCUSOIPMO-UHFFFAOYSA-N
MW548.72 g/mol
LogP7.61
Rot. Bonds10

About tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate

tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate (PubChem CID 59138168) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate
PubChem CID59138168
Molecular FormulaC33H44N2O5
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Nametert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Oc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C33H44N2O5/c1-7-8-12-28-34-33(21-10-9-11-22-33)29(36)35(28)23-24-13-15-25(16-14-24)38-26-17-19-27(20-18-26)39-32(5,6)30(37)40-31(2,3)4/h13-20H,7-12,21-23H2,1-6H3
InChIKeyIVQXYYCUSOIPMO-UHFFFAOYSA-N
XLogP7.61
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate (CID 59138168) is tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Oc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate?
The InChIKey is IVQXYYCUSOIPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-7-8-12-28-34-33(21-10-9-11-22-33)29(36)35(28)23-24-13-15-25(16-14-24)38-26-17-19-27(20-18-26)39-32(5,6)30(37)40-31(2,3)4/h13-20H,7-12,21-23H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate has a molecular weight of 548.72 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).