2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine

C35H40N2O8 — CID 67833961

IUPAC2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.C15H22N2/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;1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2-6,12,14-16H,7-11H2,1H3/t;12-,15-/m.0/s1
InChIKeyUEWCVIHUNRINMM-VXPKHCQKSA-N
MW616.71 g/mol
LogP3.43
Rot. Bonds10

About 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine

2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67833961) has the molecular formula C35H40N2O8 and a molecular weight of 616.71 g/mol. Its IUPAC name is 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67833961
Molecular FormulaC35H40N2O8
Molecular Weight616.71 g/mol
Exact Mass616.28
IUPAC Name2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.C15H22N2/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;1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2-6,12,14-16H,7-11H2,1H3/t;12-,15-/m.0/s1
InChIKeyUEWCVIHUNRINMM-VXPKHCQKSA-N
XLogP3.43
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.71
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 67833961) is 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine is C[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is UEWCVIHUNRINMM-VXPKHCQKSA-N. The full InChI is InChI=1S/C20H18O8.C15H22N2/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;1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2-6,12,14-16H,7-11H2,1H3/t;12-,15-/m.0/s1.
What are the key properties of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 616.71 g/mol, XLogP of 3.43, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67833961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).