diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate

C14H21NO6 — CID 536042

IUPACdiethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C2COCC1N2C
InChIInChI=1S/C14H21NO6/c1-4-20-13(17)10-8-6-19-7-9(15(8)3)11(12(10)16)14(18)21-5-2/h8-11H,4-7H2,1-3H3
InChIKeyCJWVGNPAIVDIHV-UHFFFAOYSA-N
MW299.32 g/mol
LogP-0.37
Rot. Bonds4

About diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate

diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate (PubChem CID 536042) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate
PubChem CID536042
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Namediethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C2COCC1N2C
InChIInChI=1S/C14H21NO6/c1-4-20-13(17)10-8-6-19-7-9(15(8)3)11(12(10)16)14(18)21-5-2/h8-11H,4-7H2,1-3H3
InChIKeyCJWVGNPAIVDIHV-UHFFFAOYSA-N
XLogP-0.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 11778565
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
Ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 91142688
9-(tert-Butyl) 6-methyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylate
CID 117697690
ethyl 8-oxo-3,4,6,7,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylate
CID 130434502
7-Oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid
CID 142795835
1,2,6-Trimethyl-4-oxo-piperidine-3,5-dicarboxylic acid diethyl ester
CID 53485303
diethyl (2S,3R,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 95386974
diethyl (2S,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 95386975
diethyl (2R,3S,5R,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 95386976
diethyl (2R,3S,5S,6R)-1,2,6-trimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 95386977

Frequently Asked Questions

What is the IUPAC name of diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate?
The IUPAC name of diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate (CID 536042) is diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate.
What is the SMILES notation for diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate?
The canonical SMILES for diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate is CCOC(=O)C1C(=O)C(C(=O)OCC)C2COCC1N2C.
What is the InChIKey of diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate?
The InChIKey is CJWVGNPAIVDIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-4-20-13(17)10-8-6-19-7-9(15(8)3)11(12(10)16)14(18)21-5-2/h8-11H,4-7H2,1-3H3.
What are the key properties of diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate?
diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate has a molecular weight of 299.32 g/mol, XLogP of -0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,8-dicarboxylate is sourced from PubChem (CID 536042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).