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

C20H19NO5 — CID 91182938

IUPACmethyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C20H19NO5/c1-24-19(23)17-16-18(22)21(12-14-8-4-2-5-9-14)13-20(25-16,26-17)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/t16-,17-,20-/m1/s1
InChIKeyGLDVLTQKQCKTJV-MBOZVWFJSA-N
MW353.37 g/mol
LogP1.84
Rot. Bonds4

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

methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 91182938) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID91182938
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C20H19NO5/c1-24-19(23)17-16-18(22)21(12-14-8-4-2-5-9-14)13-20(25-16,26-17)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/t16-,17-,20-/m1/s1
InChIKeyGLDVLTQKQCKTJV-MBOZVWFJSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Udonitrectag
CID 86287629
(1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229004
(1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229005
(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229006
(1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 46229030
ethyl 4-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
CID 46229031
(1R,5R,7R)-3-benzhydryl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 46229032
ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
CID 46229033
ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
CID 46229184
(1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229222
(1S,5S,7R)-3-benzhydryl-N-butyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229224
[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone
CID 46229225

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 91182938) is methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(Cc3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is GLDVLTQKQCKTJV-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H19NO5/c1-24-19(23)17-16-18(22)21(12-14-8-4-2-5-9-14)13-20(25-16,26-17)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/t16-,17-,20-/m1/s1.
What are the key properties of methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 1.84, 4 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-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 91182938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).