ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate

C17H21NO3 — CID 98073444

IUPACethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)[C@]12CC[C@@H](CN(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C17H21NO3/c1-2-21-16(20)17-9-8-14(15(17)19)11-18(12-17)10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-,17+/m0/s1
InChIKeyULMIQDSAACVGII-WMLDXEAASA-N
MW287.36 g/mol
LogP2.03
Rot. Bonds4

About ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate

ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 98073444) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
PubChem CID98073444
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)[C@]12CC[C@@H](CN(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C17H21NO3/c1-2-21-16(20)17-9-8-14(15(17)19)11-18(12-17)10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-,17+/m0/s1
InChIKeyULMIQDSAACVGII-WMLDXEAASA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.03
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

ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 141310604
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CID 11075530
ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 85389782
ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate
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ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
CID 86328916
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-benzyl-3-methyl-4-methylidenepiperidine-3-carboxylate
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ethyl 1-benzyl-4-cyclohexylpiperidine-4-carboxylate
CID 177342640
ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 170774124
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate (CID 98073444) is ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate is CCOC(=O)[C@]12CC[C@@H](CN(Cc3ccccc3)C1)C2=O.
What is the InChIKey of ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is ULMIQDSAACVGII-WMLDXEAASA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-21-16(20)17-9-8-14(15(17)19)11-18(12-17)10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-,17+/m0/s1.
What are the key properties of ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate?
ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 98073444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).