[(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate

C27H27NO11 — CID 69476460

IUPAC[(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCC(C)C(=O)OCC(C)C(OC(=O)O)N1C(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C27H27NO11/c1-15(2)24(31)36-14-16(3)23(39-27(34)35)28-21(29)19(37-25(32)17-10-6-4-7-11-17)20(22(28)30)38-26(33)18-12-8-5-9-13-18/h4-13,15-16,19-20,23H,14H2,1-3H3,(H,34,35)/t16?,19-,20-,23?/m1/s1
InChIKeyUSAXREOGAMQMAQ-UGQXBFMTSA-N
MW541.51 g/mol
LogP2.66
Rot. Bonds10

About [(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate

[(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate (PubChem CID 69476460) has the molecular formula C27H27NO11 and a molecular weight of 541.51 g/mol. Its IUPAC name is [(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate
PubChem CID69476460
Molecular FormulaC27H27NO11
Molecular Weight541.51 g/mol
Exact Mass541.16
IUPAC Name[(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCC(C)C(=O)OCC(C)C(OC(=O)O)N1C(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C27H27NO11/c1-15(2)24(31)36-14-16(3)23(39-27(34)35)28-21(29)19(37-25(32)17-10-6-4-7-11-17)20(22(28)30)38-26(33)18-12-8-5-9-13-18/h4-13,15-16,19-20,23H,14H2,1-3H3,(H,34,35)/t16?,19-,20-,23?/m1/s1
InChIKeyUSAXREOGAMQMAQ-UGQXBFMTSA-N
XLogP2.66
TPSA162.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(methylethyl)carbamoyl]-2,3-diphenylcarbonyloxypropanoic acid
CID 2787253
1-Pyrrolidineacetic acid, 4-(benzoyloxy)-2-oxo-, ethyl ester, (+-)-
CID 13202147
[1-[4-[Acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid
CID 14896490
(2S,3S)-2,3-Bis(benzoyloxy)-4-(dimethylamino)-4-oxobutanoic acid
CID 22831366
(2R,3R)-2,3-Bis(benzoyloxy)-4-(dimethylamino)-4-oxobutanoic acid
CID 13932120
(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 134330792
[(3R)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate
CID 155223757
[2,5-Dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate
CID 155223759
[1-Oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate
CID 6710138
[4-Methyl-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 12120555
(3R,4R)-1-but-3-enyl-3,4-bis(phenylmethoxy)pyrrolidine-2,5-dione
CID 14503836
[(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate
CID 53381016

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate?
The IUPAC name of [(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate (CID 69476460) is [(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate is CC(C)C(=O)OCC(C)C(OC(=O)O)N1C(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O.
What is the InChIKey of [(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate?
The InChIKey is USAXREOGAMQMAQ-UGQXBFMTSA-N. The full InChI is InChI=1S/C27H27NO11/c1-15(2)24(31)36-14-16(3)23(39-27(34)35)28-21(29)19(37-25(32)17-10-6-4-7-11-17)20(22(28)30)38-26(33)18-12-8-5-9-13-18/h4-13,15-16,19-20,23H,14H2,1-3H3,(H,34,35)/t16?,19-,20-,23?/m1/s1.
What are the key properties of [(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate?
[(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate has a molecular weight of 541.51 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-benzoyloxy-1-[1-carboxyoxy-2-methyl-3-(2-methylpropanoyloxy)propyl]-2,5-dioxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 69476460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).