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

C20H19NO5 — CID 10521999

IUPACmethyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-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]2c1ccccc1
InChIInChI=1S/C20H19NO5/c1-24-19(23)17-16-18(22)21(12-13-8-4-2-5-9-13)15(20(25-16)26-17)14-10-6-3-7-11-14/h2-11,15-17,20H,12H2,1H3/t15-,16+,17+,20-/m0/s1
InChIKeyGBWGSXWUDPBJIV-XLSPSMHOSA-N
MW353.37 g/mol
LogP2.05
Rot. Bonds4

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

methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 10521999) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID10521999
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-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]2c1ccccc1
InChIInChI=1S/C20H19NO5/c1-24-19(23)17-16-18(22)21(12-13-8-4-2-5-9-13)15(20(25-16)26-17)14-10-6-3-7-11-14/h2-11,15-17,20H,12H2,1H3/t15-,16+,17+,20-/m0/s1
InChIKeyGBWGSXWUDPBJIV-XLSPSMHOSA-N
XLogP2.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-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 (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-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-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 10521999) is methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-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-phenyl-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-phenyl-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]2c1ccccc1.
What is the InChIKey of methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is GBWGSXWUDPBJIV-XLSPSMHOSA-N. The full InChI is InChI=1S/C20H19NO5/c1-24-19(23)17-16-18(22)21(12-13-8-4-2-5-9-13)15(20(25-16)26-17)14-10-6-3-7-11-14/h2-11,15-17,20H,12H2,1H3/t15-,16+,17+,20-/m0/s1.
What are the key properties of methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 10521999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).