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

C17H21NO6 — CID 141141440

IUPAC2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate
SMILESO.O=C(O)C1(C(=O)/C=C/c2ccc(O)c(O)c2)CC2CCN1CC2
InChIInChI=1S/C17H19NO5.H2O/c19-13-3-1-11(9-14(13)20)2-4-15(21)17(16(22)23)10-12-5-7-18(17)8-6-12;/h1-4,9,12,19-20H,5-8,10H2,(H,22,23);1H2/b4-2+;
InChIKeyUTUOAGHEIBPMSI-VEELZWTKSA-N
MW335.36 g/mol
LogP0.79
Rot. Bonds4

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

2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate (PubChem CID 141141440) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate
PubChem CID141141440
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate
SMILESO.O=C(O)C1(C(=O)/C=C/c2ccc(O)c(O)c2)CC2CCN1CC2
InChIInChI=1S/C17H19NO5.H2O/c19-13-3-1-11(9-14(13)20)2-4-15(21)17(16(22)23)10-12-5-7-18(17)8-6-12;/h1-4,9,12,19-20H,5-8,10H2,(H,22,23);1H2/b4-2+;
InChIKeyUTUOAGHEIBPMSI-VEELZWTKSA-N
XLogP0.79
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 141108952
(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
CID 166464398
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66860062
(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66859437
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
trans-(3S,5S)-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 162954739
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
CID 6124435

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate?
The IUPAC name of 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate (CID 141141440) is 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate.
What is the SMILES notation for 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate?
The canonical SMILES for 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate is O.O=C(O)C1(C(=O)/C=C/c2ccc(O)c(O)c2)CC2CCN1CC2.
What is the InChIKey of 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate?
The InChIKey is UTUOAGHEIBPMSI-VEELZWTKSA-N. The full InChI is InChI=1S/C17H19NO5.H2O/c19-13-3-1-11(9-14(13)20)2-4-15(21)17(16(22)23)10-12-5-7-18(17)8-6-12;/h1-4,9,12,19-20H,5-8,10H2,(H,22,23);1H2/b4-2+;.
What are the key properties of 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate?
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate has a molecular weight of 335.36 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid;hydrate is sourced from PubChem (CID 141141440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).