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

C18H19NO4 — CID 90990617

IUPACethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2CCC3C2)cc1
InChIInChI=1S/C18H19NO4/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/h5-8,11-12,20-21H,2-4,9H2,1H3
InChIKeyQDIVJXZLMGETQR-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.43
Rot. Bonds3

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

ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate (PubChem CID 90990617) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
PubChem CID90990617
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Nameethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2CCC3C2)cc1
InChIInChI=1S/C18H19NO4/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/h5-8,11-12,20-21H,2-4,9H2,1H3
InChIKeyQDIVJXZLMGETQR-UHFFFAOYSA-N
XLogP3.43
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-dien-4-yl)benzoate?
The IUPAC name of ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate (CID 90990617) is ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
The canonical SMILES for ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate is CCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2CCC3C2)cc1.
What is the InChIKey of ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
The InChIKey is QDIVJXZLMGETQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/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/h5-8,11-12,20-21H,2-4,9H2,1H3.
What are the key properties of ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate has a molecular weight of 313.35 g/mol, XLogP of 3.43, 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-dien-4-yl)benzoate is sourced from PubChem (CID 90990617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).