methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate

C18H24N2O3 — CID 97392751

IUPACmethyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C18H24N2O3/c1-23-17(22)8-7-16(21)20-10-9-18(14-20)12-19(13-18)11-15-5-3-2-4-6-15/h2-6H,7-14H2,1H3
InChIKeyZUJYCPFRGWTHEB-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.67
Rot. Bonds5

About methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate

methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate (PubChem CID 97392751) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate
PubChem CID97392751
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Namemethyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C18H24N2O3/c1-23-17(22)8-7-16(21)20-10-9-18(14-20)12-19(13-18)11-15-5-3-2-4-6-15/h2-6H,7-14H2,1H3
InChIKeyZUJYCPFRGWTHEB-UHFFFAOYSA-N
XLogP1.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate (CID 97392751) is methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate is COC(=O)CCC(=O)N1CCC2(CN(Cc3ccccc3)C2)C1.
What is the InChIKey of methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate?
The InChIKey is ZUJYCPFRGWTHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-23-17(22)8-7-16(21)20-10-9-18(14-20)12-19(13-18)11-15-5-3-2-4-6-15/h2-6H,7-14H2,1H3.
What are the key properties of methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate?
methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate has a molecular weight of 316.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-4-oxobutanoate is sourced from PubChem (CID 97392751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).