tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C22H31NO7 — CID 176655085

IUPACtert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCOCCOCOC1CC2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccccc1O2
InChIInChI=1S/C22H31NO7/c1-21(2,3)30-20(25)23-10-9-22(14-19(23)28-15-27-12-11-26-4)13-17(24)16-7-5-6-8-18(16)29-22/h5-8,19H,9-15H2,1-4H3
InChIKeyLGTYCFQXJGMUPQ-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.38
Rot. Bonds6

About tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 176655085) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID176655085
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Nametert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCOCCOCOC1CC2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccccc1O2
InChIInChI=1S/C22H31NO7/c1-21(2,3)30-20(25)23-10-9-22(14-19(23)28-15-27-12-11-26-4)13-17(24)16-7-5-6-8-18(16)29-22/h5-8,19H,9-15H2,1-4H3
InChIKeyLGTYCFQXJGMUPQ-UHFFFAOYSA-N
XLogP3.38
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 178144930
tert-butyl 4-(oxomethylidene)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 141448698
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
diethoxymethyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 154462590
tert-butyl 4-oxospiro[3H-pyrano[2,3-c]pyridine-2,4'-piperidine]-1'-carboxylate
CID 126638043
tert-butyl (2R)-7-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451881
1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585824
2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 95794481
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 176655085) is tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is COCCOCOC1CC2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccccc1O2.
What is the InChIKey of tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is LGTYCFQXJGMUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO7/c1-21(2,3)30-20(25)23-10-9-22(14-19(23)28-15-27-12-11-26-4)13-17(24)16-7-5-6-8-18(16)29-22/h5-8,19H,9-15H2,1-4H3.
What are the key properties of tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 176655085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).