2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid

C19H19NO4 — CID 54559332

IUPAC2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)n1c(O)c2c(c1O)C1C=CC2CC1
InChIInChI=1S/C19H19NO4/c21-17-15-12-6-7-13(9-8-12)16(15)18(22)20(17)14(19(23)24)10-11-4-2-1-3-5-11/h1-7,12-14,21-22H,8-10H2,(H,23,24)
InChIKeyZPKVVNYMYXSJKG-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.30
Rot. Bonds4

About 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid

2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid (PubChem CID 54559332) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid
PubChem CID54559332
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)n1c(O)c2c(c1O)C1C=CC2CC1
InChIInChI=1S/C19H19NO4/c21-17-15-12-6-7-13(9-8-12)16(15)18(22)20(17)14(19(23)24)10-11-4-2-1-3-5-11/h1-7,12-14,21-22H,8-10H2,(H,23,24)
InChIKeyZPKVVNYMYXSJKG-UHFFFAOYSA-N
XLogP3.30
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 90999987
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanamide
CID 53664277
4-Benzyl-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-1-carboxamide
CID 53788097
tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-[3-(2-methylpropyl)phenyl]propanoate
CID 53847852
4-Benzyl-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-1-carbonitrile
CID 53924827
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-(4-hydroxyphenyl)propanoic acid
CID 53966006
6-[(2,5-Dihydroxypyrrol-1-yl)methyl]-7-methyl-6-phenyloctanoic acid
CID 53974028
2-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53997456
2-(1,3-Dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate
CID 54113372
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid
CID 54207060
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid
CID 54217703
Propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate
CID 54242109

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid (CID 54559332) is 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)n1c(O)c2c(c1O)C1C=CC2CC1.
What is the InChIKey of 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid?
The InChIKey is ZPKVVNYMYXSJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-17-15-12-6-7-13(9-8-12)16(15)18(22)20(17)14(19(23)24)10-11-4-2-1-3-5-11/h1-7,12-14,21-22H,8-10H2,(H,23,24).
What are the key properties of 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid?
2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 54559332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).