dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate

C26H31NO7 — CID 134209947

IUPACdibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)CO[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H31NO7/c1-26(2,3)34-23(28)18-31-21-14-22(24(29)32-16-19-10-6-4-7-11-19)27(15-21)25(30)33-17-20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3/t21-,22+/m1/s1
InChIKeyHKHPQFMRIHMKHR-YADHBBJMSA-N
MW469.53 g/mol
LogP3.87
Rot. Bonds8

About dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate

dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 134209947) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID134209947
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Namedibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)CO[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H31NO7/c1-26(2,3)34-23(28)18-31-21-14-22(24(29)32-16-19-10-6-4-7-11-19)27(15-21)25(30)33-17-20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3/t21-,22+/m1/s1
InChIKeyHKHPQFMRIHMKHR-YADHBBJMSA-N
XLogP3.87
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate (CID 134209947) is dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)CO[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is HKHPQFMRIHMKHR-YADHBBJMSA-N. The full InChI is InChI=1S/C26H31NO7/c1-26(2,3)34-23(28)18-31-21-14-22(24(29)32-16-19-10-6-4-7-11-19)27(15-21)25(30)33-17-20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate?
dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 469.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134209947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).