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

C15H17NO5 — CID 71747896

IUPACmethyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2O[C@H]1[C@@H](C)N(Cc1ccccc1)C2=O
InChIInChI=1S/C15H17NO5/c1-9-11-12(14(18)19-2)21-15(20-11)13(17)16(9)8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3/t9-,11+,12-,15-/m1/s1
InChIKeyQGHRPYHWQIYQSI-JDTTZNEISA-N
MW291.30 g/mol
LogP0.70
Rot. Bonds3

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

methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 71747896) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID71747896
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2O[C@H]1[C@@H](C)N(Cc1ccccc1)C2=O
InChIInChI=1S/C15H17NO5/c1-9-11-12(14(18)19-2)21-15(20-11)13(17)16(9)8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3/t9-,11+,12-,15-/m1/s1
InChIKeyQGHRPYHWQIYQSI-JDTTZNEISA-N
XLogP0.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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 (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71745940
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 (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71746843
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 11759398
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
(4S,5S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 129249020
methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 71747896) is methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1O[C@H]2O[C@H]1[C@@H](C)N(Cc1ccccc1)C2=O.
What is the InChIKey of methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is QGHRPYHWQIYQSI-JDTTZNEISA-N. The full InChI is InChI=1S/C15H17NO5/c1-9-11-12(14(18)19-2)21-15(20-11)13(17)16(9)8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3/t9-,11+,12-,15-/m1/s1.
What are the key properties of methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 71747896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).