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

C31H40N2O4 — CID 59138166

IUPACtert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate
SMILESCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C31H40N2O4/c1-7-11-26-32-31(18-8-9-19-31)27(34)33(26)21-22-14-16-23(17-15-22)24-12-10-13-25(20-24)36-30(5,6)28(35)37-29(2,3)4/h10,12-17,20H,7-9,11,18-19,21H2,1-6H3
InChIKeyMGFQLQFRYPZCOM-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.71
Rot. Bonds8

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

tert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate (PubChem CID 59138166) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate
PubChem CID59138166
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Nametert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate
SMILESCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C31H40N2O4/c1-7-11-26-32-31(18-8-9-19-31)27(34)33(26)21-22-14-16-23(17-15-22)24-12-10-13-25(20-24)36-30(5,6)28(35)37-29(2,3)4/h10,12-17,20H,7-9,11,18-19,21H2,1-6H3
InChIKeyMGFQLQFRYPZCOM-UHFFFAOYSA-N
XLogP6.71
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate (CID 59138166) is tert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate is CCCC1=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-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate?
The InChIKey is MGFQLQFRYPZCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-7-11-26-32-31(18-8-9-19-31)27(34)33(26)21-22-14-16-23(17-15-22)24-12-10-13-25(20-24)36-30(5,6)28(35)37-29(2,3)4/h10,12-17,20H,7-9,11,18-19,21H2,1-6H3.
What are the key properties of tert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate?
tert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate has a molecular weight of 504.67 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoate is sourced from PubChem (CID 59138166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).