1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate

C24H27NO12 — CID 129184066

IUPAC1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate
SMILESCCCCOC(=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)ON1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C24H27NO12/c1-4-5-13-33-22(30)19(16-9-7-6-8-10-16)36-23(31)20(34-14(2)26)21(35-15(3)27)24(32)37-25-17(28)11-12-18(25)29/h6-10,19-21H,4-5,11-13H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyJTVPMQLEAYUEPF-NJDAHSKKSA-N
MW521.48 g/mol
LogP1.08
Rot. Bonds12

About 1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate

1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate (PubChem CID 129184066) has the molecular formula C24H27NO12 and a molecular weight of 521.48 g/mol. Its IUPAC name is 1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate.

Molecular Properties

Compound Name1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate
PubChem CID129184066
Molecular FormulaC24H27NO12
Molecular Weight521.48 g/mol
Exact Mass521.15
IUPAC Name1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate
SMILESCCCCOC(=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)ON1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C24H27NO12/c1-4-5-13-33-22(30)19(16-9-7-6-8-10-16)36-23(31)20(34-14(2)26)21(35-15(3)27)24(32)37-25-17(28)11-12-18(25)29/h6-10,19-21H,4-5,11-13H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyJTVPMQLEAYUEPF-NJDAHSKKSA-N
XLogP1.08
TPSA168.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate
CID 129177137
[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10769595
1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate
CID 122671281
(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyhexadecanoate
CID 72989073
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate
CID 122670909
butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate
CID 91248617
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
[(1S)-1-phenylpentyl] acetate
CID 12651064
(2,5-dioxopyrrolidin-1-yl) 2-(4-aminophenyl)-3-oxodecanoate
CID 87186199
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate?
The IUPAC name of 1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate (CID 129184066) is 1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate.
What is the SMILES notation for 1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate?
The canonical SMILES for 1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate is CCCCOC(=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)ON1C(=O)CCC1=O)c1ccccc1.
What is the InChIKey of 1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate?
The InChIKey is JTVPMQLEAYUEPF-NJDAHSKKSA-N. The full InChI is InChI=1S/C24H27NO12/c1-4-5-13-33-22(30)19(16-9-7-6-8-10-16)36-23(31)20(34-14(2)26)21(35-15(3)27)24(32)37-25-17(28)11-12-18(25)29/h6-10,19-21H,4-5,11-13H2,1-3H3/t19-,20-,21-/m1/s1.
What are the key properties of 1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate?
1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate has a molecular weight of 521.48 g/mol, XLogP of 1.08, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1R)-2-butoxy-2-oxo-1-phenylethyl] 4-O-(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-diacetyloxybutanedioate is sourced from PubChem (CID 129184066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).