tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate

C34H52N2O13 — CID 165000264

IUPACtert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C2(CC2)C1.CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CC2(CC2)C1=O.CCOC(=O)C(=O)OCC
InChIInChI=1S/C16H23NO6.C12H19NO3.C6H10O4/c1-5-22-13(20)11(18)10-8-17(14(21)23-15(2,3)4)9-16(6-7-16)12(10)19;1-11(2,3)16-10(15)13-7-4-9(14)12(8-13)5-6-12;1-3-9-5(7)6(8)10-4-2/h10H,5-9H2,1-4H3;4-8H2,1-3H3;3-4H2,1-2H3
InChIKeyIDPCQGJILXWMDV-UHFFFAOYSA-N
MW696.79 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate

tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate (PubChem CID 165000264) has the molecular formula C34H52N2O13 and a molecular weight of 696.79 g/mol. Its IUPAC name is tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate.

Molecular Properties

Compound Nametert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate
PubChem CID165000264
Molecular FormulaC34H52N2O13
Molecular Weight696.79 g/mol
Exact Mass696.35
IUPAC Nametert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C2(CC2)C1.CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CC2(CC2)C1=O.CCOC(=O)C(=O)OCC
InChIInChI=1S/C16H23NO6.C12H19NO3.C6H10O4/c1-5-22-13(20)11(18)10-8-17(14(21)23-15(2,3)4)9-16(6-7-16)12(10)19;1-11(2,3)16-10(15)13-7-4-9(14)12(8-13)5-6-12;1-3-9-5(7)6(8)10-4-2/h10H,5-9H2,1-4H3;4-8H2,1-3H3;3-4H2,1-2H3
InChIKeyIDPCQGJILXWMDV-UHFFFAOYSA-N
XLogP3.42
TPSA189.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.79
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate
CID 154730255
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate
CID 177302806
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086
tert-butyl 10-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 74788415
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
CID 154240158
tert-butyl (3R)-3-fluoro-3-methyl-4-oxopiperidine-1-carboxylate
CID 175821609
tert-butyl 1-ethyl-4-oxo-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 165464013
tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 135241339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate?
The IUPAC name of tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate (CID 165000264) is tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate.
What is the SMILES notation for tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate?
The canonical SMILES for tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate is CC(C)(C)OC(=O)N1CCC(=O)C2(CC2)C1.CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CC2(CC2)C1=O.CCOC(=O)C(=O)OCC.
What is the InChIKey of tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate?
The InChIKey is IDPCQGJILXWMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6.C12H19NO3.C6H10O4/c1-5-22-13(20)11(18)10-8-17(14(21)23-15(2,3)4)9-16(6-7-16)12(10)19;1-11(2,3)16-10(15)13-7-4-9(14)12(8-13)5-6-12;1-3-9-5(7)6(8)10-4-2/h10H,5-9H2,1-4H3;4-8H2,1-3H3;3-4H2,1-2H3.
What are the key properties of tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate?
tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate has a molecular weight of 696.79 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate is sourced from PubChem (CID 165000264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).