tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C23H33NO5 — CID 125248067

IUPACtert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)C[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(OC)ccc21
InChIInChI=1S/C23H33NO5/c1-6-28-20(25)13-16-15-23(19-14-17(27-5)7-8-18(16)19)9-11-24(12-10-23)21(26)29-22(2,3)4/h7-8,14,16H,6,9-13,15H2,1-5H3/t16-/m0/s1
InChIKeyYRQIUFHGTZMXNS-INIZCTEOSA-N
MW403.52 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 125248067) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
PubChem CID125248067
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Nametert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)C[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(OC)ccc21
InChIInChI=1S/C23H33NO5/c1-6-28-20(25)13-16-15-23(19-14-17(27-5)7-8-18(16)19)9-11-24(12-10-23)21(26)29-22(2,3)4/h7-8,14,16H,6,9-13,15H2,1-5H3/t16-/m0/s1
InChIKeyYRQIUFHGTZMXNS-INIZCTEOSA-N
XLogP4.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 125248067) is tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is CCOC(=O)C[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(OC)ccc21.
What is the InChIKey of tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is YRQIUFHGTZMXNS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H33NO5/c1-6-28-20(25)13-16-15-23(19-14-17(27-5)7-8-18(16)19)9-11-24(12-10-23)21(26)29-22(2,3)4/h7-8,14,16H,6,9-13,15H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 125248067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).