(1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate

C12H19NO8 — CID 70793772

IUPAC(1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate
SMILESCC(=O)OCC(COC(=O)O)OC(=O)CN1CCOCC1
InChIInChI=1S/C12H19NO8/c1-9(14)19-7-10(8-20-12(16)17)21-11(15)6-13-2-4-18-5-3-13/h10H,2-8H2,1H3,(H,16,17)
InChIKeyZPHMZVWQCOTDNB-UHFFFAOYSA-N
MW305.28 g/mol
LogP-0.51
Rot. Bonds7

About (1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate

(1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate (PubChem CID 70793772) has the molecular formula C12H19NO8 and a molecular weight of 305.28 g/mol. Its IUPAC name is (1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate.

Molecular Properties

Compound Name(1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate
PubChem CID70793772
Molecular FormulaC12H19NO8
Molecular Weight305.28 g/mol
Exact Mass305.11
IUPAC Name(1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate
SMILESCC(=O)OCC(COC(=O)O)OC(=O)CN1CCOCC1
InChIInChI=1S/C12H19NO8/c1-9(14)19-7-10(8-20-12(16)17)21-11(15)6-13-2-4-18-5-3-13/h10H,2-8H2,1H3,(H,16,17)
InChIKeyZPHMZVWQCOTDNB-UHFFFAOYSA-N
XLogP-0.51
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hydroxy-3-morpholin-4-ylpropyl] acetate
CID 71177850
(2-amino-3-morpholin-4-yl-3-oxopropyl) acetate
CID 11436688
methyl 2-morpholin-4-ylacetate
CID 1268178
2,2-dimorpholin-4-ylethyl hydrogen carbonate;dihydrochloride
CID 67573552
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
1-morpholin-4-ylpropan-2-one;hydrochloride
CID 67491798
[2-(2-iodopropanoyloxy)-3-morpholin-4-ylpropyl] 2-iodopropanoate
CID 162509021
1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate
CID 122660932
ethyl acetate;4-propylmorpholine
CID 160534633
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
1,3-dimorpholin-4-ylpropan-2-one
CID 139559066

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate?
The IUPAC name of (1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate (CID 70793772) is (1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate.
What is the SMILES notation for (1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate?
The canonical SMILES for (1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate is CC(=O)OCC(COC(=O)O)OC(=O)CN1CCOCC1.
What is the InChIKey of (1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate?
The InChIKey is ZPHMZVWQCOTDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO8/c1-9(14)19-7-10(8-20-12(16)17)21-11(15)6-13-2-4-18-5-3-13/h10H,2-8H2,1H3,(H,16,17).
What are the key properties of (1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate?
(1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate has a molecular weight of 305.28 g/mol, XLogP of -0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-carboxyoxypropan-2-yl) 2-morpholin-4-ylacetate is sourced from PubChem (CID 70793772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).