tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C24H35NO6 — CID 123205990

IUPACtert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(OCC)C1C(=O)c2cc(C)ccc2OC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H35NO6/c1-7-28-21(29-8-2)19-20(26)17-15-16(3)9-10-18(17)30-24(19)11-13-25(14-12-24)22(27)31-23(4,5)6/h9-10,15,19,21H,7-8,11-14H2,1-6H3
InChIKeyHDEZCWCTGHBEMX-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 123205990) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID123205990
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Nametert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(OCC)C1C(=O)c2cc(C)ccc2OC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H35NO6/c1-7-28-21(29-8-2)19-20(26)17-15-16(3)9-10-18(17)30-24(19)11-13-25(14-12-24)22(27)31-23(4,5)6/h9-10,15,19,21H,7-8,11-14H2,1-6H3
InChIKeyHDEZCWCTGHBEMX-UHFFFAOYSA-N
XLogP4.36
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(diethoxymethyl)-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]
CID 157356159
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
tert-butyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170993452
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
CID 59311916
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
tert-butyl 6-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-3-carboxylate
CID 91268486
3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 178145174
butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108734524
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 6-methyl-2-oxo-1-propan-2-ylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 59655954
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 123205990) is tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is CCOC(OCC)C1C(=O)c2cc(C)ccc2OC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is HDEZCWCTGHBEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO6/c1-7-28-21(29-8-2)19-20(26)17-15-16(3)9-10-18(17)30-24(19)11-13-25(14-12-24)22(27)31-23(4,5)6/h9-10,15,19,21H,7-8,11-14H2,1-6H3.
What are the key properties of tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(diethoxymethyl)-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 123205990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).