9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate

C17H25NO7 — CID 155577249

IUPAC9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate
SMILESCCOC(=O)C1=C(O)CC2(CCN(C(=O)OC(C)(C)C)CC2)OC1=O
InChIInChI=1S/C17H25NO7/c1-5-23-13(20)12-11(19)10-17(24-14(12)21)6-8-18(9-7-17)15(22)25-16(2,3)4/h19H,5-10H2,1-4H3
InChIKeyHQDAFHIHFHZSEB-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.08
Rot. Bonds2

About 9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate

9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate (PubChem CID 155577249) has the molecular formula C17H25NO7 and a molecular weight of 355.39 g/mol. Its IUPAC name is 9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate
PubChem CID155577249
Molecular FormulaC17H25NO7
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC Name9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate
SMILESCCOC(=O)C1=C(O)CC2(CCN(C(=O)OC(C)(C)C)CC2)OC1=O
InChIInChI=1S/C17H25NO7/c1-5-23-13(20)12-11(19)10-17(24-14(12)21)6-8-18(9-7-17)15(22)25-16(2,3)4/h19H,5-10H2,1-4H3
InChIKeyHQDAFHIHFHZSEB-UHFFFAOYSA-N
XLogP2.08
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,4-dioxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 155577232
tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 10015278
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate
CID 134497947
tert-butyl 2-oxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 22975821
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 9-(2-ethoxy-2-oxoethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890588
tert-butyl 3-ethyl-2-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 66920478
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
CID 154240158
tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 59311882
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 86334777

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate (CID 155577249) is 9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate is CCOC(=O)C1=C(O)CC2(CCN(C(=O)OC(C)(C)C)CC2)OC1=O.
What is the InChIKey of 9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate?
The InChIKey is HQDAFHIHFHZSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7/c1-5-23-13(20)12-11(19)10-17(24-14(12)21)6-8-18(9-7-17)15(22)25-16(2,3)4/h19H,5-10H2,1-4H3.
What are the key properties of 9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate?
9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 3-O-ethyl 4-hydroxy-2-oxo-1-oxa-9-azaspiro[5.5]undec-3-ene-3,9-dicarboxylate is sourced from PubChem (CID 155577249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).