ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate

C12H19NO4 — CID 165059726

IUPACethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)N1CC2CCC(C1)O2
InChIInChI=1S/C12H19NO4/c1-3-16-12(15)11(8(2)14)13-6-9-4-5-10(7-13)17-9/h9-11H,3-7H2,1-2H3
InChIKeyQZSAIPRQRNALRM-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.37
Rot. Bonds4

About ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate

ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate (PubChem CID 165059726) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate
PubChem CID165059726
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)N1CC2CCC(C1)O2
InChIInChI=1S/C12H19NO4/c1-3-16-12(15)11(8(2)14)13-6-9-4-5-10(7-13)17-9/h9-11H,3-7H2,1-2H3
InChIKeyQZSAIPRQRNALRM-UHFFFAOYSA-N
XLogP0.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)malonate
CID 21983519
diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate
CID 155146513
methyl (5S,8S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate
CID 170677342
methyl (5S)-4-oxa-1-azabicyclo[3.2.1]octane-8-carboxylate
CID 172493700
1-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)hexan-2-one
CID 178612628
Ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate
CID 66391161
Propan-2-yl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate
CID 66391346
2-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 66391349
2-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid
CID 66391351
Methyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate
CID 66391355
Tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate
CID 66391737
1-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)pentan-2-one
CID 66391752

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate (CID 165059726) is ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)N1CC2CCC(C1)O2.
What is the InChIKey of ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate?
The InChIKey is QZSAIPRQRNALRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-16-12(15)11(8(2)14)13-6-9-4-5-10(7-13)17-9/h9-11H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate?
ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate has a molecular weight of 241.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate is sourced from PubChem (CID 165059726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).