ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate

C15H23NO5 — CID 91142688

IUPACethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)C1C(=O)C2CCCN(C2)C1COC(=O)CC
InChIInChI=1S/C15H23NO5/c1-3-12(17)21-9-11-13(15(19)20-4-2)14(18)10-6-5-7-16(11)8-10/h10-11,13H,3-9H2,1-2H3
InChIKeyJYQDRZKGSVHZSB-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.78
Rot. Bonds5

About ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate

ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 91142688) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID91142688
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nameethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)C1C(=O)C2CCCN(C2)C1COC(=O)CC
InChIInChI=1S/C15H23NO5/c1-3-12(17)21-9-11-13(15(19)20-4-2)14(18)10-6-5-7-16(11)8-10/h10-11,13H,3-9H2,1-2H3
InChIKeyJYQDRZKGSVHZSB-UHFFFAOYSA-N
XLogP0.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-Azabicyclo[3.3.1]nonane-6,8-dicarboxylic acid, 9-methyl-7-oxo-3-oxa-, diethyl ester
CID 536042
Ethyl 8-(ethylcarbamoyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 9972800
Ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 11776472
Ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 11778565
4-Hydroxy-1-aza-bicyclo[3.3.1]non-3-ene-3-carboxylic acid ethyl ester
CID 12281017
Ethyl 4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride
CID 69434477
9-Methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylic acid methyl ester
CID 69618909
methyl (5S)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate
CID 69618910
endo-8-Dimethylaminomethyl-4-hydroxy-1-aza-bicyclo[3.3.1]non-3-ene-3-carboxylic acid ethyl ester
CID 91520991
9-(tert-Butyl) 6-methyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylate
CID 117697690
ethyl (3R,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 11528593
ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 23267473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate (CID 91142688) is ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate is CCOC(=O)C1C(=O)C2CCCN(C2)C1COC(=O)CC.
What is the InChIKey of ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is JYQDRZKGSVHZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-3-12(17)21-9-11-13(15(19)20-4-2)14(18)10-6-5-7-16(11)8-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate?
ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 91142688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).