ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate

C11H15NO7 — CID 10635960

IUPACethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate
SMILESCCOC(=O)C(C)([C@H]1CC(=O)[C@@H]2OC[C@H]1O2)[N+](=O)[O-]
InChIInChI=1S/C11H15NO7/c1-3-17-10(14)11(2,12(15)16)6-4-7(13)9-18-5-8(6)19-9/h6,8-9H,3-5H2,1-2H3/t6-,8+,9+,11?/m0/s1
InChIKeyJSUDTIUOKCFIJA-HRPZJAGZSA-N
MW273.24 g/mol
LogP-0.08
Rot. Bonds4

About ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate

ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate (PubChem CID 10635960) has the molecular formula C11H15NO7 and a molecular weight of 273.24 g/mol. Its IUPAC name is ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate
PubChem CID10635960
Molecular FormulaC11H15NO7
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Nameethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate
SMILESCCOC(=O)C(C)([C@H]1CC(=O)[C@@H]2OC[C@H]1O2)[N+](=O)[O-]
InChIInChI=1S/C11H15NO7/c1-3-17-10(14)11(2,12(15)16)6-4-7(13)9-18-5-8(6)19-9/h6,8-9H,3-5H2,1-2H3/t6-,8+,9+,11?/m0/s1
InChIKeyJSUDTIUOKCFIJA-HRPZJAGZSA-N
XLogP-0.08
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate with MolForge

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Related Compounds

diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate
CID 10713464
diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate
CID 13172866
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate
CID 3094627
ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate
CID 11729313
ethyl 2-methyl-2-(oxetan-3-yl)propanoate
CID 170912678
ethyl 2-methyl-2-(3-methylcyclopent-3-en-1-yl)propanoate
CID 58645301
[2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate
CID 177109460
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate
CID 139259237
ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate
CID 175401857
ethyl 2,2-dinitro-2-nitrosoacetate
CID 23279719

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate?
The IUPAC name of ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate (CID 10635960) is ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate?
The canonical SMILES for ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate is CCOC(=O)C(C)([C@H]1CC(=O)[C@@H]2OC[C@H]1O2)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate?
The InChIKey is JSUDTIUOKCFIJA-HRPZJAGZSA-N. The full InChI is InChI=1S/C11H15NO7/c1-3-17-10(14)11(2,12(15)16)6-4-7(13)9-18-5-8(6)19-9/h6,8-9H,3-5H2,1-2H3/t6-,8+,9+,11?/m0/s1.
What are the key properties of ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate?
ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate has a molecular weight of 273.24 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate is sourced from PubChem (CID 10635960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).