5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate

C16H19NO6 — CID 68577925

IUPAC5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H]2[C@@H](CO)[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO6/c1-21-15(19)12-9-22-14-11(7-18)13(14)17(12)16(20)23-8-10-5-3-2-4-6-10/h2-6,11-14,18H,7-9H2,1H3/t11-,12-,13-,14+/m0/s1
InChIKeyJFDDVEQIFGILGD-XDQVBPFNSA-N
MW321.33 g/mol
LogP0.56
Rot. Bonds4

About 5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate

5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate (PubChem CID 68577925) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
PubChem CID68577925
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H]2[C@@H](CO)[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO6/c1-21-15(19)12-9-22-14-11(7-18)13(14)17(12)16(20)23-8-10-5-3-2-4-6-10/h2-6,11-14,18H,7-9H2,1H3/t11-,12-,13-,14+/m0/s1
InChIKeyJFDDVEQIFGILGD-XDQVBPFNSA-N
XLogP0.56
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate (CID 68577925) is 5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate is COC(=O)[C@@H]1CO[C@@H]2[C@@H](CO)[C@@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
The InChIKey is JFDDVEQIFGILGD-XDQVBPFNSA-N. The full InChI is InChI=1S/C16H19NO6/c1-21-15(19)12-9-22-14-11(7-18)13(14)17(12)16(20)23-8-10-5-3-2-4-6-10/h2-6,11-14,18H,7-9H2,1H3/t11-,12-,13-,14+/m0/s1.
What are the key properties of 5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate has a molecular weight of 321.33 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate is sourced from PubChem (CID 68577925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).