ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H30N2O4 — CID 58758581

IUPACethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)OC(=O)c1ccc(C)cc13)C2
InChIInChI=1S/C23H30N2O4/c1-3-28-22(27)25-16-5-6-17(25)14-18(13-16)24-10-8-23(9-11-24)20-12-15(2)4-7-19(20)21(26)29-23/h4,7,12,16-18H,3,5-6,8-11,13-14H2,1-2H3
InChIKeyINHACIZBTCKNMZ-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.61
Rot. Bonds2

About ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58758581) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58758581
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nameethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)OC(=O)c1ccc(C)cc13)C2
InChIInChI=1S/C23H30N2O4/c1-3-28-22(27)25-16-5-6-17(25)14-18(13-16)24-10-8-23(9-11-24)20-12-15(2)4-7-19(20)21(26)29-23/h4,7,12,16-18H,3,5-6,8-11,13-14H2,1-2H3
InChIKeyINHACIZBTCKNMZ-UHFFFAOYSA-N
XLogP3.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58758581) is ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)OC(=O)c1ccc(C)cc13)C2.
What is the InChIKey of ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is INHACIZBTCKNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-28-22(27)25-16-5-6-17(25)14-18(13-16)24-10-8-23(9-11-24)20-12-15(2)4-7-19(20)21(26)29-23/h4,7,12,16-18H,3,5-6,8-11,13-14H2,1-2H3.
What are the key properties of ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58758581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).