butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate

C13H19NO6 — CID 95636366

IUPACbutyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate
SMILESCCCCOC(=O)[C@@H](C)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C13H19NO6/c1-3-4-7-19-13(18)9(2)20-12(17)8-14-10(15)5-6-11(14)16/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyWMBNISDNBXBSPH-SECBINFHSA-N
MW285.30 g/mol
LogP0.41
Rot. Bonds7

About butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate

butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate (PubChem CID 95636366) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate.

Molecular Properties

Compound Namebutyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate
PubChem CID95636366
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namebutyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate
SMILESCCCCOC(=O)[C@@H](C)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C13H19NO6/c1-3-4-7-19-13(18)9(2)20-12(17)8-14-10(15)5-6-11(14)16/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyWMBNISDNBXBSPH-SECBINFHSA-N
XLogP0.41
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 52889689
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 52889690
butyl 2-(2-cyanoacetyl)oxypropanoate
CID 23325215
undecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837638
butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate
CID 56807179
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 31556976
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
butyl 2-(2-oxopyrrolidin-1-yl)butanoate
CID 142211549
[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 67822026
butyl 2-hydroxypropanoate;cyclohexanone
CID 163741841
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate?
The IUPAC name of butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate (CID 95636366) is butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate.
What is the SMILES notation for butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate?
The canonical SMILES for butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate is CCCCOC(=O)[C@@H](C)OC(=O)CN1C(=O)CCC1=O.
What is the InChIKey of butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate?
The InChIKey is WMBNISDNBXBSPH-SECBINFHSA-N. The full InChI is InChI=1S/C13H19NO6/c1-3-4-7-19-13(18)9(2)20-12(17)8-14-10(15)5-6-11(14)16/h9H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate?
butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate has a molecular weight of 285.30 g/mol, XLogP of 0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate is sourced from PubChem (CID 95636366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).