(1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate

C13H21N2O6+ — CID 67654076

IUPAC(1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate
SMILESCCC(=O)OC1NC[N+](C(C)=O)(C(C)=O)C1OC(=O)CC
InChIInChI=1S/C13H21N2O6/c1-5-10(18)20-12-13(21-11(19)6-2)15(7-14-12,8(3)16)9(4)17/h12-14H,5-7H2,1-4H3/q+1
InChIKeyLJVDSAKAIXKMQM-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.02
Rot. Bonds4

About (1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate

(1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate (PubChem CID 67654076) has the molecular formula C13H21N2O6+ and a molecular weight of 301.32 g/mol. Its IUPAC name is (1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate.

Molecular Properties

Compound Name(1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate
PubChem CID67654076
Molecular FormulaC13H21N2O6+
Molecular Weight301.32 g/mol
Exact Mass301.14
IUPAC Name(1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate
SMILESCCC(=O)OC1NC[N+](C(C)=O)(C(C)=O)C1OC(=O)CC
InChIInChI=1S/C13H21N2O6/c1-5-10(18)20-12-13(21-11(19)6-2)15(7-14-12,8(3)16)9(4)17/h12-14H,5-7H2,1-4H3/q+1
InChIKeyLJVDSAKAIXKMQM-UHFFFAOYSA-N
XLogP0.02
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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
5-(Acetyloxy)-2-oxo-4-imidazolidinyl acetate
CID 23766340
(1-Acetyl-5-acetyloxyimidazolidin-4-yl) acetate
CID 21652178
(1,3-Diacetyl-5-propanoyloxyimidazolidin-4-yl) propanoate
CID 21715938
(5-Propanoyloxyimidazolidin-4-yl) propanoate
CID 53926161
(5-Acetyloxy-1,1-diformylimidazolidin-1-ium-4-yl) acetate
CID 88340238
Ethyl 2-[1-(2-methoxy-2-oxoethyl)-4-oxoimidazolidin-2-yl]acetate
CID 140985323
2-(2-Oxoimidazolidin-1-yl)ethyl propanoate
CID 143239279
tert-butyl N-[2-[2-(2,5-dioxoimidazolidin-1-yl)ethoxy]ethyl]carbamate
CID 176241793
[(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

Frequently Asked Questions

What is the IUPAC name of (1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate?
The IUPAC name of (1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate (CID 67654076) is (1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate.
What is the SMILES notation for (1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate?
The canonical SMILES for (1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate is CCC(=O)OC1NC[N+](C(C)=O)(C(C)=O)C1OC(=O)CC.
What is the InChIKey of (1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate?
The InChIKey is LJVDSAKAIXKMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O6/c1-5-10(18)20-12-13(21-11(19)6-2)15(7-14-12,8(3)16)9(4)17/h12-14H,5-7H2,1-4H3/q+1.
What are the key properties of (1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate?
(1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate has a molecular weight of 301.32 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-diacetyl-5-propanoyloxyimidazolidin-1-ium-4-yl) propanoate is sourced from PubChem (CID 67654076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).