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

C14H15NO5 — CID 71745940

IUPACmethyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2O[C@@H]1CN(Cc1ccccc1)C2=O
InChIInChI=1S/C14H15NO5/c1-18-13(17)11-10-8-15(12(16)14(19-10)20-11)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11-,14+/m1/s1
InChIKeyJGXUKYULBMTSFU-GYSYKLTISA-N
MW277.28 g/mol
LogP0.31
Rot. Bonds3

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

methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 71745940) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID71745940
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namemethyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2O[C@@H]1CN(Cc1ccccc1)C2=O
InChIInChI=1S/C14H15NO5/c1-18-13(17)11-10-8-15(12(16)14(19-10)20-11)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11-,14+/m1/s1
InChIKeyJGXUKYULBMTSFU-GYSYKLTISA-N
XLogP0.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
methyl (1S,2S,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71747894
methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71747896
methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71746843
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride
CID 23643013
(1R,5R,7S)-3-benzyl-N-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 10332919
3-acetyl-1-benzylazetidin-2-one
CID 13222627
methyl (1R,4S,5S,7R)-3-benzyl-4-(hydroxymethyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 11098837
(1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide
CID 23643315
methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate
CID 143724570
(6R)-4-benzyl-2-hydroxy-6-phenylmorpholin-3-one
CID 101359131

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 71745940) is methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1O[C@@H]2O[C@@H]1CN(Cc1ccccc1)C2=O.
What is the InChIKey of methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is JGXUKYULBMTSFU-GYSYKLTISA-N. The full InChI is InChI=1S/C14H15NO5/c1-18-13(17)11-10-8-15(12(16)14(19-10)20-11)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11-,14+/m1/s1.
What are the key properties of methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 71745940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).