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

C16H19NO3 — CID 164534860

IUPACmethyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)C1C(=O)[C@@H]2C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C16H19NO3/c1-20-16(19)14-12-7-13(15(14)18)10-17(9-12)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?/m0/s1
InChIKeyJEZSFOTZVTZBPG-WLDKUNSKSA-N
MW273.33 g/mol
LogP1.50
Rot. Bonds3

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

methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 164534860) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID164534860
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)C1C(=O)[C@@H]2C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C16H19NO3/c1-20-16(19)14-12-7-13(15(14)18)10-17(9-12)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?/m0/s1
InChIKeyJEZSFOTZVTZBPG-WLDKUNSKSA-N
XLogP1.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea
CID 130943422
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate (CID 164534860) is methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate is COC(=O)C1C(=O)[C@@H]2C[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is JEZSFOTZVTZBPG-WLDKUNSKSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-16(19)14-12-7-13(15(14)18)10-17(9-12)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?/m0/s1.
What are the key properties of methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate?
methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 164534860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).