1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate

C17H18N2O6 — CID 98117056

IUPAC1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate
SMILESO=C1C[C@H](OC(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C17H18N2O6/c20-14-9-13(15(21)18-14)25-16(22)12-7-4-8-19(12)17(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,18,20,21)/t12-,13+/m1/s1
InChIKeyIIZPNZMVGXAPRG-OLZOCXBDSA-N
MW346.34 g/mol
LogP0.75
Rot. Bonds4

About 1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate (PubChem CID 98117056) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate
PubChem CID98117056
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate
SMILESO=C1C[C@H](OC(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C17H18N2O6/c20-14-9-13(15(21)18-14)25-16(22)12-7-4-8-19(12)17(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,18,20,21)/t12-,13+/m1/s1
InChIKeyIIZPNZMVGXAPRG-OLZOCXBDSA-N
XLogP0.75
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate (CID 98117056) is 1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate is O=C1C[C@H](OC(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C(=O)N1.
What is the InChIKey of 1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is IIZPNZMVGXAPRG-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H18N2O6/c20-14-9-13(15(21)18-14)25-16(22)12-7-4-8-19(12)17(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,18,20,21)/t12-,13+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 346.34 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 98117056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).