(5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate

C20H28N4O12 — CID 18997683

IUPAC(5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate
SMILESCC(=O)OC1C(OC(C)=O)N(C(C)=O)CN1C(C)=O.CC(=O)OC1C(OC(C)=O)N(C=O)CN1C=O
InChIInChI=1S/C11H16N2O6.C9H12N2O6/c1-6(14)12-5-13(7(2)15)11(19-9(4)17)10(12)18-8(3)16;1-6(14)16-8-9(17-7(2)15)11(5-13)3-10(8)4-12/h10-11H,5H2,1-4H3;4-5,8-9H,3H2,1-2H3
InChIKeyQUAIKPZDEFNQIE-UHFFFAOYSA-N
MW516.46 g/mol
LogP-1.91
Rot. Bonds6

About (5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate

(5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate (PubChem CID 18997683) has the molecular formula C20H28N4O12 and a molecular weight of 516.46 g/mol. Its IUPAC name is (5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate
PubChem CID18997683
Molecular FormulaC20H28N4O12
Molecular Weight516.46 g/mol
Exact Mass516.17
IUPAC Name(5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate
SMILESCC(=O)OC1C(OC(C)=O)N(C(C)=O)CN1C(C)=O.CC(=O)OC1C(OC(C)=O)N(C=O)CN1C=O
InChIInChI=1S/C11H16N2O6.C9H12N2O6/c1-6(14)12-5-13(7(2)15)11(19-9(4)17)10(12)18-8(3)16;1-6(14)16-8-9(17-7(2)15)11(5-13)3-10(8)4-12/h10-11H,5H2,1-4H3;4-5,8-9H,3H2,1-2H3
InChIKeyQUAIKPZDEFNQIE-UHFFFAOYSA-N
XLogP-1.91
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 5-1.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Acetic acid 5-acetoxy-1,3-diacetyl-2-oxo-imidazolidin-4-yl ester
CID 652321
1,3-Diacetylimidazolidine-4,5-diyl diacetate
CID 5253296
1,3-Diethyl-2-oxoimidazolidine-4,5-diyl diacetate
CID 5113021
5-Acetyloxy-1,3-diformylimidazolidin-4-yl acetate
CID 3624057
(1,3-Diacetyl-5-propanoyloxyimidazolidin-4-yl) propanoate
CID 21715938
[5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate
CID 57316262
[(4S,5R)-1,3-diacetyl-5-acetyloxy-2-oxoimidazolidin-4-yl] acetate
CID 746536
[(4S,5S)-1,3-diacetyl-5-acetyloxy-2-oxoimidazolidin-4-yl] acetate
CID 746537
[(4R,5R)-1,3-diacetyl-5-acetyloxy-2-oxoimidazolidin-4-yl] acetate
CID 746539
[(4S,5R)-5-acetyloxy-1,3-diethyl-2-oxoimidazolidin-4-yl] acetate
CID 759709
[(4S,5S)-5-acetyloxy-1,3-diethyl-2-oxoimidazolidin-4-yl] acetate
CID 759711
[(4R,5R)-5-acetyloxy-1,3-diethyl-2-oxoimidazolidin-4-yl] acetate
CID 759712

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate?
The IUPAC name of (5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate (CID 18997683) is (5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate.
What is the SMILES notation for (5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate?
The canonical SMILES for (5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate is CC(=O)OC1C(OC(C)=O)N(C(C)=O)CN1C(C)=O.CC(=O)OC1C(OC(C)=O)N(C=O)CN1C=O.
What is the InChIKey of (5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate?
The InChIKey is QUAIKPZDEFNQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6.C9H12N2O6/c1-6(14)12-5-13(7(2)15)11(19-9(4)17)10(12)18-8(3)16;1-6(14)16-8-9(17-7(2)15)11(5-13)3-10(8)4-12/h10-11H,5H2,1-4H3;4-5,8-9H,3H2,1-2H3.
What are the key properties of (5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate?
(5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate has a molecular weight of 516.46 g/mol, XLogP of -1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-1,3-diformylimidazolidin-4-yl) acetate;(1,3-diacetyl-5-acetyloxyimidazolidin-4-yl) acetate is sourced from PubChem (CID 18997683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).