ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate

C14H21NO5 — CID 11778565

IUPACethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)C1CN2CC(CCC2COC(C)=O)C1=O
InChIInChI=1S/C14H21NO5/c1-3-19-14(18)12-7-15-6-10(13(12)17)4-5-11(15)8-20-9(2)16/h10-12H,3-8H2,1-2H3
InChIKeyWQEGYELDBBKVKP-UHFFFAOYSA-N
MW283.32 g/mol
LogP0.39
Rot. Bonds4

About ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate

ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 11778565) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID11778565
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)C1CN2CC(CCC2COC(C)=O)C1=O
InChIInChI=1S/C14H21NO5/c1-3-19-14(18)12-7-15-6-10(13(12)17)4-5-11(15)8-20-9(2)16/h10-12H,3-8H2,1-2H3
InChIKeyWQEGYELDBBKVKP-UHFFFAOYSA-N
XLogP0.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.39
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

ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate
CID 96603977
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
4-Hydroxy-1-aza-bicyclo[3.3.1]non-3-ene-3-carboxylic acid ethyl ester
CID 12281017
Ethyl-N-ethoxycarbonylmethyl-9-azabicyclo[3.3.1]nonane-4-carboxylate
CID 54321915
CID 58730962
CID 58730962
Methyl 9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 58730963
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
Tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate
CID 90997364

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate (CID 11778565) is ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate is CCOC(=O)C1CN2CC(CCC2COC(C)=O)C1=O.
What is the InChIKey of ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is WQEGYELDBBKVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-3-19-14(18)12-7-15-6-10(13(12)17)4-5-11(15)8-20-9(2)16/h10-12H,3-8H2,1-2H3.
What are the key properties of ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 11778565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).