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

C35H40N2O8 — CID 15616362

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

(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 15616362) has the molecular formula C35H40N2O8 and a molecular weight of 616.71 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

• Compound Name: (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
• PubChem CID: 15616362
• Molecular Formula: C35H40N2O8
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.28
• IUPAC Name: (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
• SMILES: C[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
• InChI: InChI=1S/C20H18O8.C15H22N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)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/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-6,12,14-16H,7-11H2,1H3/t15-,16-;12-,15-/m10/s1
• InChIKey: MTONVXAKWHDHEN-SGBPPQLOSA-N
• XLogP: 4.66
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?

The IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 15616362) is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine.

What is the SMILES notation for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?

The canonical SMILES for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]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)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.

What is the InChIKey of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?

The InChIKey is MTONVXAKWHDHEN-SGBPPQLOSA-N. The full InChI is InChI=1S/C20H18O8.C15H22N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)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/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-6,12,14-16H,7-11H2,1H3/t15-,16-;12-,15-/m10/s1.

What are the key properties of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?

(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]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 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 15616362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).