tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate

C17H27NO4 — CID 162398571

IUPACtert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)/C=C1\CC2(CCCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-16(2,3)22-15(20)18-10-9-17(7-5-6-8-17)12-13(18)11-14(19)21-4/h11H,5-10,12H2,1-4H3/b13-11+
InChIKeyIDBIHAWJFFUWEZ-ACCUITESSA-N
MW309.41 g/mol
LogP3.63
Rot. Bonds1

About tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 162398571) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID162398571
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nametert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)/C=C1\CC2(CCCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-16(2,3)22-15(20)18-10-9-17(7-5-6-8-17)12-13(18)11-14(19)21-4/h11H,5-10,12H2,1-4H3/b13-11+
InChIKeyIDBIHAWJFFUWEZ-ACCUITESSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2Z)-2-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate
CID 142783710
tert-butyl 1-oxo-2-azaspiro[4.4]nonane-2-carboxylate
CID 139533484
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 2-[(tert-butylsulfinylamino)methylidene]pyrrolidine-1-carboxylate
CID 91380690
tert-butyl 3,3-dimethyl-2-methylidenepyrrolidine-1-carboxylate
CID 123959315
tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167205373
1-O-tert-butyl 4-O-methyl 2-oxo-4-phenylpiperidine-1,4-dicarboxylate
CID 58783948
3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid
CID 167718053
tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175435556
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 6-methylidene-5-azaspiro[2.4]heptane-5-carboxylate
CID 147010560
1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate
CID 146435090

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate (CID 162398571) is tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate is COC(=O)/C=C1\CC2(CCCC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is IDBIHAWJFFUWEZ-ACCUITESSA-N. The full InChI is InChI=1S/C17H27NO4/c1-16(2,3)22-15(20)18-10-9-17(7-5-6-8-17)12-13(18)11-14(19)21-4/h11H,5-10,12H2,1-4H3/b13-11+.
What are the key properties of tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 162398571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).