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

C19H19NO4 — CID 90920219

IUPACethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylbenzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)c(C)c1
InChIInChI=1S/C19H19NO4/c1-3-24-19(23)13-6-7-14(10(2)8-13)20-17(21)15-11-4-5-12(9-11)16(15)18(20)22/h4-8,11-12,21-22H,3,9H2,1-2H3
InChIKeyVIYYAKGNLINPOC-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.51
Rot. Bonds3

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

ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylbenzoate (PubChem CID 90920219) has the molecular formula C19H19NO4 and a molecular weight of 325.36 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)-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylbenzoate
PubChem CID90920219
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylbenzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)c(C)c1
InChIInChI=1S/C19H19NO4/c1-3-24-19(23)13-6-7-14(10(2)8-13)20-17(21)15-11-4-5-12(9-11)16(15)18(20)22/h4-8,11-12,21-22H,3,9H2,1-2H3
InChIKeyVIYYAKGNLINPOC-UHFFFAOYSA-N
XLogP3.51
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 91015915
Phenacyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 178410926
4-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)benzoic acid
CID 53679424
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-(diaminomethylideneamino)benzoate
CID 53951742
4-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid
CID 53973002
Ethenyl 3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-4-methylbenzoate
CID 90827279
3-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid
CID 90855477
Ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate
CID 90912064
(4-Methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 90946426
Ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 90990617
Dimethyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzene-1,3-dicarboxylate
CID 90991070
4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid
CID 90991416

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)-3-methylbenzoate?
The IUPAC name of ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylbenzoate (CID 90920219) is ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylbenzoate.
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)-3-methylbenzoate?
The canonical SMILES for ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylbenzoate is CCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)c(C)c1.
What is the InChIKey of ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylbenzoate?
The InChIKey is VIYYAKGNLINPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-24-19(23)13-6-7-14(10(2)8-13)20-17(21)15-11-4-5-12(9-11)16(15)18(20)22/h4-8,11-12,21-22H,3,9H2,1-2H3.
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)-3-methylbenzoate?
ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylbenzoate has a molecular weight of 325.36 g/mol, XLogP of 3.51, 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)-3-methylbenzoate is sourced from PubChem (CID 90920219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).