acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate

C32H46F2N6O16 — CID 159841323

IUPACacetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate
SMILESCC(=O)OC(C)=O.CC(C)(C)OC(=O)C[C@@H]1NC(=O)OC1=O.CCOC(=O)C[C@@H]1NC(=O)OC1=O.O=C([O-])C(F)F.[N-]=[N+]=NCCOCC[NH3+].c1ccccc1
InChIInChI=1S/C9H13NO5.C7H9NO5.C6H6.C4H10N4O.C4H6O3.C2H2F2O2/c1-9(2,3)15-6(11)4-5-7(12)14-8(13)10-5;1-2-12-5(9)3-4-6(10)13-7(11)8-4;1-2-4-6-5-3-1;5-1-3-9-4-2-7-8-6;1-3(5)7-4(2)6;3-1(4)2(5)6/h5H,4H2,1-3H3,(H,10,13);4H,2-3H2,1H3,(H,8,11);1-6H;1-5H2;1-2H3;1H,(H,5,6)/t5-;4-;;;;/m00..../s1
InChIKeyNOSDEOFPPIMJJY-VOWHYHLXSA-N
MW808.74 g/mol
LogP0.27
Rot. Bonds11

About acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate

acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate (PubChem CID 159841323) has the molecular formula C32H46F2N6O16 and a molecular weight of 808.74 g/mol. Its IUPAC name is acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate.

Molecular Properties

Compound Nameacetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate
PubChem CID159841323
Molecular FormulaC32H46F2N6O16
Molecular Weight808.74 g/mol
Exact Mass808.29
IUPAC Nameacetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate
SMILESCC(=O)OC(C)=O.CC(C)(C)OC(=O)C[C@@H]1NC(=O)OC1=O.CCOC(=O)C[C@@H]1NC(=O)OC1=O.O=C([O-])C(F)F.[N-]=[N+]=NCCOCC[NH3+].c1ccccc1
InChIInChI=1S/C9H13NO5.C7H9NO5.C6H6.C4H10N4O.C4H6O3.C2H2F2O2/c1-9(2,3)15-6(11)4-5-7(12)14-8(13)10-5;1-2-12-5(9)3-4-6(10)13-7(11)8-4;1-2-4-6-5-3-1;5-1-3-9-4-2-7-8-6;1-3(5)7-4(2)6;3-1(4)2(5)6/h5H,4H2,1-3H3,(H,10,13);4H,2-3H2,1H3,(H,8,11);1-6H;1-5H2;1-2H3;1H,(H,5,6)/t5-;4-;;;;/m00..../s1
InChIKeyNOSDEOFPPIMJJY-VOWHYHLXSA-N
XLogP0.27
TPSA332.53 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.74
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate?
The IUPAC name of acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate (CID 159841323) is acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate.
What is the SMILES notation for acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate?
The canonical SMILES for acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate is CC(=O)OC(C)=O.CC(C)(C)OC(=O)C[C@@H]1NC(=O)OC1=O.CCOC(=O)C[C@@H]1NC(=O)OC1=O.O=C([O-])C(F)F.[N-]=[N+]=NCCOCC[NH3+].c1ccccc1.
What is the InChIKey of acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate?
The InChIKey is NOSDEOFPPIMJJY-VOWHYHLXSA-N. The full InChI is InChI=1S/C9H13NO5.C7H9NO5.C6H6.C4H10N4O.C4H6O3.C2H2F2O2/c1-9(2,3)15-6(11)4-5-7(12)14-8(13)10-5;1-2-12-5(9)3-4-6(10)13-7(11)8-4;1-2-4-6-5-3-1;5-1-3-9-4-2-7-8-6;1-3(5)7-4(2)6;3-1(4)2(5)6/h5H,4H2,1-3H3,(H,10,13);4H,2-3H2,1H3,(H,8,11);1-6H;1-5H2;1-2H3;1H,(H,5,6)/t5-;4-;;;;/m00..../s1.
What are the key properties of acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate?
acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate has a molecular weight of 808.74 g/mol, XLogP of 0.27, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzene;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;ethyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate is sourced from PubChem (CID 159841323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).