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

C17H19NO5 — CID 141108952

IUPAC5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)C1CN2CCC1CC2C(=O)O
InChIInChI=1S/C17H19NO5/c19-14(3-1-10-2-4-15(20)16(21)7-10)12-9-18-6-5-11(12)8-13(18)17(22)23/h1-4,7,11-13,20-21H,5-6,8-9H2,(H,22,23)/b3-1+
InChIKeyXARKSYHWTHYUCP-HNQUOIGGSA-N
MW317.34 g/mol
LogP1.48
Rot. Bonds4

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

5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 141108952) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID141108952
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)C1CN2CCC1CC2C(=O)O
InChIInChI=1S/C17H19NO5/c19-14(3-1-10-2-4-15(20)16(21)7-10)12-9-18-6-5-11(12)8-13(18)17(22)23/h1-4,7,11-13,20-21H,5-6,8-9H2,(H,22,23)/b3-1+
InChIKeyXARKSYHWTHYUCP-HNQUOIGGSA-N
XLogP1.48
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate
CID 141141440
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
methyl 4,5-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 141195590
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 162852427
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(2S,3R,4R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid
CID 134458277
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid
CID 10471876
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 52933710
3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 142194002

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 141108952) is 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid is O=C(/C=C/c1ccc(O)c(O)c1)C1CN2CCC1CC2C(=O)O.
What is the InChIKey of 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is XARKSYHWTHYUCP-HNQUOIGGSA-N. The full InChI is InChI=1S/C17H19NO5/c19-14(3-1-10-2-4-15(20)16(21)7-10)12-9-18-6-5-11(12)8-13(18)17(22)23/h1-4,7,11-13,20-21H,5-6,8-9H2,(H,22,23)/b3-1+.
What are the key properties of 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 141108952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).