ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate

C19H19NO4 — CID 54067477

IUPACethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate
SMILESCCOC(=O)C12C=CC(C1)c1c2c(O)n(Cc2ccccc2)c1O
InChIInChI=1S/C19H19NO4/c1-2-24-18(23)19-9-8-13(10-19)14-15(19)17(22)20(16(14)21)11-12-6-4-3-5-7-12/h3-9,13,21-22H,2,10-11H2,1H3
InChIKeyMEANBTTWQNTRMS-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.81
Rot. Bonds4

About ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate

ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate (PubChem CID 54067477) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate
PubChem CID54067477
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate
SMILESCCOC(=O)C12C=CC(C1)c1c2c(O)n(Cc2ccccc2)c1O
InChIInChI=1S/C19H19NO4/c1-2-24-18(23)19-9-8-13(10-19)14-15(19)17(22)20(16(14)21)11-12-6-4-3-5-7-12/h3-9,13,21-22H,2,10-11H2,1H3
InChIKeyMEANBTTWQNTRMS-UHFFFAOYSA-N
XLogP2.81
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate?
The IUPAC name of ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate (CID 54067477) is ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate?
The canonical SMILES for ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate is CCOC(=O)C12C=CC(C1)c1c2c(O)n(Cc2ccccc2)c1O.
What is the InChIKey of ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate?
The InChIKey is MEANBTTWQNTRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-24-18(23)19-9-8-13(10-19)14-15(19)17(22)20(16(14)21)11-12-6-4-3-5-7-12/h3-9,13,21-22H,2,10-11H2,1H3.
What are the key properties of ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate?
ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate is sourced from PubChem (CID 54067477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).