3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid

C19H23NO6 — CID 171478862

IUPAC3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)C2C3CCN(CC3)C2C(=O)O)cc(OC)c1O
InChIInChI=1S/C19H23NO6/c1-25-14-9-11(10-15(26-2)18(14)22)3-4-13(21)16-12-5-7-20(8-6-12)17(16)19(23)24/h3-4,9-10,12,16-17,22H,5-8H2,1-2H3,(H,23,24)/b4-3+
InChIKeyRLMVJOPOSCKHLI-ONEGZZNKSA-N
MW361.39 g/mol
LogP1.79
Rot. Bonds6

About 3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid

3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 171478862) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID171478862
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)C2C3CCN(CC3)C2C(=O)O)cc(OC)c1O
InChIInChI=1S/C19H23NO6/c1-25-14-9-11(10-15(26-2)18(14)22)3-4-13(21)16-12-5-7-20(8-6-12)17(16)19(23)24/h3-4,9-10,12,16-17,22H,5-8H2,1-2H3,(H,23,24)/b4-3+
InChIKeyRLMVJOPOSCKHLI-ONEGZZNKSA-N
XLogP1.79
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
(1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162979551
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate
CID 20980847
4-dimethoxyphosphoryl-1-(4-hydroxy-3,5-dimethoxyphenyl)-4-methylpent-1-en-3-one
CID 85121259
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 1336428

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 171478862) is 3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid is COc1cc(/C=C/C(=O)C2C3CCN(CC3)C2C(=O)O)cc(OC)c1O.
What is the InChIKey of 3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is RLMVJOPOSCKHLI-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H23NO6/c1-25-14-9-11(10-15(26-2)18(14)22)3-4-13(21)16-12-5-7-20(8-6-12)17(16)19(23)24/h3-4,9-10,12,16-17,22H,5-8H2,1-2H3,(H,23,24)/b4-3+.
What are the key properties of 3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 171478862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).