ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H32N2O6 — CID 51063419

IUPACethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(O)(C1(O)CC3CCC(C1)N3C(=O)OCC)C2
InChIInChI=1S/C20H32N2O6/c1-3-27-17(23)21-13-5-6-14(21)10-19(25,9-13)20(26)11-15-7-8-16(12-20)22(15)18(24)28-4-2/h13-16,25-26H,3-12H2,1-2H3
InChIKeyLBVFRPWXIQHEOK-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.02
Rot. Bonds3

About ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 51063419) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID51063419
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Nameethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(O)(C1(O)CC3CCC(C1)N3C(=O)OCC)C2
InChIInChI=1S/C20H32N2O6/c1-3-27-17(23)21-13-5-6-14(21)10-19(25,9-13)20(26)11-15-7-8-16(12-20)22(15)18(24)28-4-2/h13-16,25-26H,3-12H2,1-2H3
InChIKeyLBVFRPWXIQHEOK-UHFFFAOYSA-N
XLogP2.02
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 51063419) is ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(O)(C1(O)CC3CCC(C1)N3C(=O)OCC)C2.
What is the InChIKey of ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LBVFRPWXIQHEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O6/c1-3-27-17(23)21-13-5-6-14(21)10-19(25,9-13)20(26)11-15-7-8-16(12-20)22(15)18(24)28-4-2/h13-16,25-26H,3-12H2,1-2H3.
What are the key properties of ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(8-ethoxycarbonyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 51063419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).