2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate

C16H19NO4 — CID 54315425

IUPAC2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c(O)c2c(c1O)C1(C)C=CC2C1
InChIInChI=1S/C16H19NO4/c1-9(2)15(20)21-7-6-17-13(18)11-10-4-5-16(3,8-10)12(11)14(17)19/h4-5,10,18-19H,1,6-8H2,2-3H3
InChIKeySNUZVZZICXSVJV-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.33
Rot. Bonds4

About 2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate

2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate (PubChem CID 54315425) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate
PubChem CID54315425
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c(O)c2c(c1O)C1(C)C=CC2C1
InChIInChI=1S/C16H19NO4/c1-9(2)15(20)21-7-6-17-13(18)11-10-4-5-16(3,8-10)12(11)14(17)19/h4-5,10,18-19H,1,6-8H2,2-3H3
InChIKeySNUZVZZICXSVJV-UHFFFAOYSA-N
XLogP2.33
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
CID 123433461
2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 53662259
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
(7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684042
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431
4-[1-(2-Hydroxyethoxy)-5-methylhex-5-en-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53765582
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53786577
1,4-Bis(prop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53849922
4-(2-Hydroxyethyl)-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53857376
4-[5-(2-Hydroxyethoxy)-2-methylpent-1-en-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53863265
4-(6-Hydroxy-5,5-dimethylhex-1-en-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53920201
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
CID 54060804

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate (CID 54315425) is 2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCn1c(O)c2c(c1O)C1(C)C=CC2C1.
What is the InChIKey of 2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is SNUZVZZICXSVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9(2)15(20)21-7-6-17-13(18)11-10-4-5-16(3,8-10)12(11)14(17)19/h4-5,10,18-19H,1,6-8H2,2-3H3.
What are the key properties of 2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate?
2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 54315425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).