ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate

C18H17NO4 — CID 91216072

IUPACethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1
InChIInChI=1S/C18H17NO4/c1-2-23-18(22)10-5-7-13(8-6-10)19-16(20)14-11-3-4-12(9-11)15(14)17(19)21/h3-8,11-12,20-21H,2,9H2,1H3
InChIKeySPVJZLLIUBJSMZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.21
Rot. Bonds3

About ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate

ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate (PubChem CID 91216072) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
PubChem CID91216072
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Nameethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1
InChIInChI=1S/C18H17NO4/c1-2-23-18(22)10-5-7-13(8-6-10)19-16(20)14-11-3-4-12(9-11)15(14)17(19)21/h3-8,11-12,20-21H,2,9H2,1H3
InChIKeySPVJZLLIUBJSMZ-UHFFFAOYSA-N
XLogP3.21
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.21
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-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The IUPAC name of ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate (CID 91216072) is ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The canonical SMILES for ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate is CCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1.
What is the InChIKey of ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The InChIKey is SPVJZLLIUBJSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-23-18(22)10-5-7-13(8-6-10)19-16(20)14-11-3-4-12(9-11)15(14)17(19)21/h3-8,11-12,20-21H,2,9H2,1H3.
What are the key properties of ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate has a molecular weight of 311.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate is sourced from PubChem (CID 91216072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).