3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C23H34N2O5 — CID 146435821

About 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 146435821) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
• PubChem CID: 146435821
• Molecular Formula: C23H34N2O5
• Molecular Weight: 418.53 g/mol
• Exact Mass: 418.25
• IUPAC Name: 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
• SMILES: CN(C)CCOC[C@]12CC1N(C(=O)OC(C)(C)C)[C@H](C(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C23H34N2O5/c1-22(2,3)30-21(27)25-18(20(26)29-15-17-9-7-6-8-10-17)13-23(14-19(23)25)16-28-12-11-24(4)5/h6-10,18-19H,11-16H2,1-5H3/t18-,19?,23-/m0/s1
• InChIKey: MVGVAHDZRXVSBJ-SGCMCVRUSA-N
• XLogP: 3.08
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?

The IUPAC name of 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 146435821) is 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

What is the SMILES notation for 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?

The canonical SMILES for 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CN(C)CCOC[C@]12CC1N(C(=O)OC(C)(C)C)[C@H](C(=O)OCc1ccccc1)C2.

What is the InChIKey of 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?

The InChIKey is MVGVAHDZRXVSBJ-SGCMCVRUSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-22(2,3)30-21(27)25-18(20(26)29-15-17-9-7-6-8-10-17)13-23(14-19(23)25)16-28-12-11-24(4)5/h6-10,18-19H,11-16H2,1-5H3/t18-,19?,23-/m0/s1.

What are the key properties of 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?

3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 418.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 146435821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).