methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

C22H23NO6 — CID 11047585

About methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 11047585) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
• PubChem CID: 11047585
• Molecular Formula: C22H23NO6
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.15
• IUPAC Name: methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
• SMILES: COC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2COCc1ccccc1
• InChI: InChI=1S/C22H23NO6/c1-26-21(25)19-18-20(24)23(12-15-8-4-2-5-9-15)17(22(28-18)29-19)14-27-13-16-10-6-3-7-11-16/h2-11,17-19,22H,12-14H2,1H3/t17-,18+,19+,22-/m0/s1
• InChIKey: JOJODUQVCABJTR-JYLXEMOASA-N
• XLogP: 1.90
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?

The IUPAC name of methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 11047585) is methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

What is the SMILES notation for methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?

The canonical SMILES for methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2COCc1ccccc1.

What is the InChIKey of methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?

The InChIKey is JOJODUQVCABJTR-JYLXEMOASA-N. The full InChI is InChI=1S/C22H23NO6/c1-26-21(25)19-18-20(24)23(12-15-8-4-2-5-9-15)17(22(28-18)29-19)14-27-13-16-10-6-3-7-11-16/h2-11,17-19,22H,12-14H2,1H3/t17-,18+,19+,22-/m0/s1.

What are the key properties of methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?

methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 11047585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).