diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate

C13H21NO5 — CID 155146513

IUPACdiethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C13H21NO5/c1-3-17-12(15)11(13(16)18-4-2)14-7-9-5-6-10(8-14)19-9/h9-11H,3-8H2,1-2H3/t9-,10+
InChIKeyZMUJAUSBQJSIJM-AOOOYVTPSA-N
MW271.31 g/mol
LogP0.34
Rot. Bonds5

About diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate

diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate (PubChem CID 155146513) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate
PubChem CID155146513
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namediethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C13H21NO5/c1-3-17-12(15)11(13(16)18-4-2)14-7-9-5-6-10(8-14)19-9/h9-11H,3-8H2,1-2H3/t9-,10+
InChIKeyZMUJAUSBQJSIJM-AOOOYVTPSA-N
XLogP0.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.34
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

Diethyl 2-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)malonate
CID 21983519
Tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate
CID 156853949
Ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxobutanoate
CID 165059726
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
4-(Oxolan-2-ylmethyl)morpholine-3-carboxylic acid
CID 65547840
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
Methyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate
CID 66391542

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate (CID 155146513) is diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)N1C[C@H]2CC[C@@H](C1)O2.
What is the InChIKey of diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate?
The InChIKey is ZMUJAUSBQJSIJM-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H21NO5/c1-3-17-12(15)11(13(16)18-4-2)14-7-9-5-6-10(8-14)19-9/h9-11H,3-8H2,1-2H3/t9-,10+.
What are the key properties of diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate?
diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate has a molecular weight of 271.31 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propanedioate is sourced from PubChem (CID 155146513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).