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

C22H23NO6 — CID 10453410

IUPACmethyl (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=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-/m1/s1
InChIKeyJOJODUQVCABJTR-VQQMMKBISA-N
MW397.43 g/mol
LogP1.90
Rot. Bonds7

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

methyl (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 10453410) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID10453410
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Namemethyl (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=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-/m1/s1
InChIKeyJOJODUQVCABJTR-VQQMMKBISA-N
XLogP1.90
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 10453410) is methyl (1S,4R,5R,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 (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1S,4R,5R,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 (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is JOJODUQVCABJTR-VQQMMKBISA-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-/m1/s1.
What are the key properties of methyl (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1S,4R,5R,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 (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 10453410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).