tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate

C30H38N2O4 — CID 59138227

IUPACtert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
SMILESCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C30H38N2O4/c1-7-25-31-30(17-8-9-18-30)26(33)32(25)20-21-13-15-22(16-14-21)23-11-10-12-24(19-23)35-29(5,6)27(34)36-28(2,3)4/h10-16,19H,7-9,17-18,20H2,1-6H3
InChIKeyLCASQUYYHKHPMV-UHFFFAOYSA-N
MW490.64 g/mol
LogP6.32
Rot. Bonds7

About tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate

tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate (PubChem CID 59138227) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
PubChem CID59138227
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Nametert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
SMILESCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C30H38N2O4/c1-7-25-31-30(17-8-9-18-30)26(33)32(25)20-21-13-15-22(16-14-21)23-11-10-12-24(19-23)35-29(5,6)27(34)36-28(2,3)4/h10-16,19H,7-9,17-18,20H2,1-6H3
InChIKeyLCASQUYYHKHPMV-UHFFFAOYSA-N
XLogP6.32
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid
CID 59138079
2-[3-[4-[(2-Butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
CID 59138090
2-[3-[4-[(2-Butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
CID 59138123
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
CID 59138130
Ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
CID 59138133
2-Butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 59138149
Ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate
CID 59138159
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
CID 59138160
Ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate
CID 59138162
Ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
CID 59138173
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid
CID 59138186
Ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetate
CID 59138190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate (CID 59138227) is tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate is CCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The InChIKey is LCASQUYYHKHPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-7-25-31-30(17-8-9-18-30)26(33)32(25)20-21-13-15-22(16-14-21)23-11-10-12-24(19-23)35-29(5,6)27(34)36-28(2,3)4/h10-16,19H,7-9,17-18,20H2,1-6H3.
What are the key properties of tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate has a molecular weight of 490.64 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).