dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate

C20H21NO5 — CID 562195

IUPACdibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CC(O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c22-17-11-18(19(23)25-13-15-7-3-1-4-8-15)21(12-17)20(24)26-14-16-9-5-2-6-10-16/h1-10,17-18,22H,11-14H2
InChIKeyXHKMBFDLCAZWCR-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.50
Rot. Bonds5

About dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate

dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 562195) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID562195
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namedibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CC(O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c22-17-11-18(19(23)25-13-15-7-3-1-4-8-15)21(12-17)20(24)26-14-16-9-5-2-6-10-16/h1-10,17-18,22H,11-14H2
InChIKeyXHKMBFDLCAZWCR-UHFFFAOYSA-N
XLogP2.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate (CID 562195) is dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate is O=C(OCc1ccccc1)C1CC(O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is XHKMBFDLCAZWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c22-17-11-18(19(23)25-13-15-7-3-1-4-8-15)21(12-17)20(24)26-14-16-9-5-2-6-10-16/h1-10,17-18,22H,11-14H2.
What are the key properties of dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 562195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).