methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate

C13H23NO6 — CID 175721760

IUPACmethyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)CC(C)OC(C)=O
InChIInChI=1S/C13H23NO6/c1-10(20-11(2)15)9-14(7-5-12(16)18-3)8-6-13(17)19-4/h10H,5-9H2,1-4H3
InChIKeyWQTFREBLWQYEKE-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.37
Rot. Bonds9

About methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 175721760) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate
PubChem CID175721760
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Namemethyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)CC(C)OC(C)=O
InChIInChI=1S/C13H23NO6/c1-10(20-11(2)15)9-14(7-5-12(16)18-3)8-6-13(17)19-4/h10H,5-9H2,1-4H3
InChIKeyWQTFREBLWQYEKE-UHFFFAOYSA-N
XLogP0.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate
CID 159622507
dimethyl butanedioate;1-methoxypropan-2-yl acetate
CID 18699572
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 3-[2-[2-ethylbutyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 88907395
methyl 3-[ethyl(2-hydroxypropyl)amino]propanoate
CID 62026208
methyl 3-[2-[bis(3-oxobutyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 89253634
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
methyl 3-[2,2-dimethoxyethyl(2-methoxyethyl)amino]propanoate
CID 115536455
methyl 3-[[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-(2-methoxyethyl)amino]propanoate
CID 106992885
methyl 3-[2-ethylbutyl(2-methoxyethyl)amino]propanoate
CID 82930234
methyl 3-[2-methoxyethyl-[2-(3-methylbutoxy)ethyl]amino]propanoate
CID 78960557
methyl 4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]butanoate
CID 55010482

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate (CID 175721760) is methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCC(=O)OC)CC(C)OC(C)=O.
What is the InChIKey of methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The InChIKey is WQTFREBLWQYEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-10(20-11(2)15)9-14(7-5-12(16)18-3)8-6-13(17)19-4/h10H,5-9H2,1-4H3.
What are the key properties of methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate?
methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 289.33 g/mol, XLogP of 0.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 175721760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).