methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate

C17H20N2O6 — CID 44902452

IUPACmethyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H20N2O6/c1-23-16(22)12-2-4-13(5-3-12)18-14(20)15(21)19-8-6-17(7-9-19)24-10-11-25-17/h2-5H,6-11H2,1H3,(H,18,20)
InChIKeyDJLQVZZNUORQJY-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.78
Rot. Bonds2

About methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate

methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate (PubChem CID 44902452) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate
PubChem CID44902452
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Namemethyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H20N2O6/c1-23-16(22)12-2-4-13(5-3-12)18-14(20)15(21)19-8-6-17(7-9-19)24-10-11-25-17/h2-5H,6-11H2,1H3,(H,18,20)
InChIKeyDJLQVZZNUORQJY-UHFFFAOYSA-N
XLogP0.78
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 45001311
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-ethylphenyl)-2-oxoacetamide
CID 44999558
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109138800
N-(3,4-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 44902691
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate
CID 109215649
methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate
CID 109123556
methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate
CID 6421421
N-(4-acetamidophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108989746
N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 108986017
ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate
CID 3364721
ethyl 4-[(2-morpholin-4-yl-2-oxoacetyl)amino]benzoate
CID 2250451
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-N-(2-propan-2-ylphenyl)acetamide
CID 108985990

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate (CID 44902452) is methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate?
The InChIKey is DJLQVZZNUORQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-23-16(22)12-2-4-13(5-3-12)18-14(20)15(21)19-8-6-17(7-9-19)24-10-11-25-17/h2-5H,6-11H2,1H3,(H,18,20).
What are the key properties of methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate has a molecular weight of 348.36 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 44902452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).