2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol

C31H31NO9 — CID 131724424

IUPAC2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol
SMILESO=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.O[C@H]1CC[C@@H]2CC[C@@]1(c1ccccc1)N2
InChIInChI=1S/C18H14O8.C13H17NO/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;15-12-7-6-11-8-9-13(12,14-11)10-4-2-1-3-5-10/h1-10,25-26H,(H,21,22)(H,23,24);1-5,11-12,14-15H,6-9H2/t;11-,12+,13+/m.1/s1
InChIKeyIDFMSEHDMLXUOV-BVTWBBQLSA-N
MW561.59 g/mol
LogP2.17
Rot. Bonds8

About 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol

2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol (PubChem CID 131724424) has the molecular formula C31H31NO9 and a molecular weight of 561.59 g/mol. Its IUPAC name is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol
PubChem CID131724424
Molecular FormulaC31H31NO9
Molecular Weight561.59 g/mol
Exact Mass561.20
IUPAC Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol
SMILESO=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.O[C@H]1CC[C@@H]2CC[C@@]1(c1ccccc1)N2
InChIInChI=1S/C18H14O8.C13H17NO/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;15-12-7-6-11-8-9-13(12,14-11)10-4-2-1-3-5-10/h1-10,25-26H,(H,21,22)(H,23,24);1-5,11-12,14-15H,6-9H2/t;11-,12+,13+/m.1/s1
InChIKeyIDFMSEHDMLXUOV-BVTWBBQLSA-N
XLogP2.17
TPSA181.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
7-azabicyclo[2.2.1]heptan-1-yl(phenyl)methanone
CID 67284977
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854
(2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine
CID 131732961
2-cyclopropyl-2-hydroxy-1,3-diphenylpropane-1,3-dione
CID 11708930
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442
2-cyclopropyl-2-hydroxy-1,2-diphenylethanone
CID 69294173
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol
CID 68509755
phenyl-(2-phenylaziridin-2-yl)methanone
CID 141297159
(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid
CID 141050108
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol?
The IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol (CID 131724424) is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol is O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.O[C@H]1CC[C@@H]2CC[C@@]1(c1ccccc1)N2.
What is the InChIKey of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol?
The InChIKey is IDFMSEHDMLXUOV-BVTWBBQLSA-N. The full InChI is InChI=1S/C18H14O8.C13H17NO/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;15-12-7-6-11-8-9-13(12,14-11)10-4-2-1-3-5-10/h1-10,25-26H,(H,21,22)(H,23,24);1-5,11-12,14-15H,6-9H2/t;11-,12+,13+/m.1/s1.
What are the key properties of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol?
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol has a molecular weight of 561.59 g/mol, XLogP of 2.17, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(1S,2S,5S)-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 131724424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).