2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one

C33H34N2O9 — CID 66669639

IUPAC2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.O=C1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H18O8.C13H16N2O/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;16-13-11-3-6-15(7-4-11)12(13)8-10-2-1-5-14-9-10/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1-2,5,9,11-12H,3-4,6-8H2/t;12-/m.0/s1
InChIKeyWWFGSZBDKKHLLO-WKEFIFSLSA-N
MW602.64 g/mol
LogP2.29
Rot. Bonds9

About 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one

2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 66669639) has the molecular formula C33H34N2O9 and a molecular weight of 602.64 g/mol. Its IUPAC name is 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID66669639
Molecular FormulaC33H34N2O9
Molecular Weight602.64 g/mol
Exact Mass602.23
IUPAC Name2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.O=C1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H18O8.C13H16N2O/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;16-13-11-3-6-15(7-4-11)12(13)8-10-2-1-5-14-9-10/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1-2,5,9,11-12H,3-4,6-8H2/t;12-/m.0/s1
InChIKeyWWFGSZBDKKHLLO-WKEFIFSLSA-N
XLogP2.29
TPSA182.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 66669639) is 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one is Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.O=C1C2CCN(CC2)[C@H]1Cc1cccnc1.
What is the InChIKey of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is WWFGSZBDKKHLLO-WKEFIFSLSA-N. The full InChI is InChI=1S/C20H18O8.C13H16N2O/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;16-13-11-3-6-15(7-4-11)12(13)8-10-2-1-5-14-9-10/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1-2,5,9,11-12H,3-4,6-8H2/t;12-/m.0/s1.
What are the key properties of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 602.64 g/mol, XLogP of 2.29, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 66669639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).