tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane

C23H32N2O4 — CID 91146516

IUPACtert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC2(C[C@@H]3CC(=O)N4CCO[C@@]34c3ccccc32)C1
InChIInChI=1S/C21H26N2O4.C2H6/c1-19(2,3)27-18(25)22-12-20(13-22)11-14-10-17(24)23-8-9-26-21(14,23)16-7-5-4-6-15(16)20;1-2/h4-7,14H,8-13H2,1-3H3;1-2H3/t14-,21+;/m0./s1
InChIKeyAGDQHYDGHZDCON-ZOLBUBSWSA-N
MW400.52 g/mol
LogP3.64
Rot. Bonds

About tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane

tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane (PubChem CID 91146516) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane
PubChem CID91146516
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nametert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC2(C[C@@H]3CC(=O)N4CCO[C@@]34c3ccccc32)C1
InChIInChI=1S/C21H26N2O4.C2H6/c1-19(2,3)27-18(25)22-12-20(13-22)11-14-10-17(24)23-8-9-26-21(14,23)16-7-5-4-6-15(16)20;1-2/h4-7,14H,8-13H2,1-3H3;1-2H3/t14-,21+;/m0./s1
InChIKeyAGDQHYDGHZDCON-ZOLBUBSWSA-N
XLogP3.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane?
The IUPAC name of tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane (CID 91146516) is tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane.
What is the SMILES notation for tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane?
The canonical SMILES for tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC2(C[C@@H]3CC(=O)N4CCO[C@@]34c3ccccc32)C1.
What is the InChIKey of tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane?
The InChIKey is AGDQHYDGHZDCON-ZOLBUBSWSA-N. The full InChI is InChI=1S/C21H26N2O4.C2H6/c1-19(2,3)27-18(25)22-12-20(13-22)11-14-10-17(24)23-8-9-26-21(14,23)16-7-5-4-6-15(16)20;1-2/h4-7,14H,8-13H2,1-3H3;1-2H3/t14-,21+;/m0./s1.
What are the key properties of tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane?
tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane has a molecular weight of 400.52 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,10R)-12-oxospiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,3'-azetidine]-1'-carboxylate;ethane is sourced from PubChem (CID 91146516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).