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

C15H15NO5 — CID 71746843

IUPACmethyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESC=C1[C@H]2O[C@@H](O[C@H]2C(=O)OC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H15NO5/c1-9-11-12(14(18)19-2)21-15(20-11)13(17)16(9)8-10-6-4-3-5-7-10/h3-7,11-12,15H,1,8H2,2H3/t11-,12-,15+/m1/s1
InChIKeyDNEHACAQVZUQNF-JMSVASOKSA-N
MW289.29 g/mol
LogP0.83
Rot. Bonds3

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

methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 71746843) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID71746843
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namemethyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESC=C1[C@H]2O[C@@H](O[C@H]2C(=O)OC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H15NO5/c1-9-11-12(14(18)19-2)21-15(20-11)13(17)16(9)8-10-6-4-3-5-7-10/h3-7,11-12,15H,1,8H2,2H3/t11-,12-,15+/m1/s1
InChIKeyDNEHACAQVZUQNF-JMSVASOKSA-N
XLogP0.83
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 71747182
methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71745940
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,4S,5S,7R)-3-benzyl-4-(hydroxymethyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 11098837
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556
dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate
CID 102473910
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 71746843) is methyl (1R,5S,7R)-3-benzyl-2-methylidene-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-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is C=C1[C@H]2O[C@@H](O[C@H]2C(=O)OC)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is DNEHACAQVZUQNF-JMSVASOKSA-N. The full InChI is InChI=1S/C15H15NO5/c1-9-11-12(14(18)19-2)21-15(20-11)13(17)16(9)8-10-6-4-3-5-7-10/h3-7,11-12,15H,1,8H2,2H3/t11-,12-,15+/m1/s1.
What are the key properties of methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 0.83, 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-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 71746843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).