dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate

C22H21NO7 — CID 15136311

IUPACdibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(=O)OC1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C22H21NO7/c1-15(24)30-19-12-18(21(26)28-13-16-8-4-2-5-9-16)23(20(19)25)22(27)29-14-17-10-6-3-7-11-17/h2-11,18-19H,12-14H2,1H3/t18-,19?/m0/s1
InChIKeyWLNZLXCDUGNPCU-OYKVQYDMSA-N
MW411.41 g/mol
LogP2.60
Rot. Bonds6

About dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate

dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 15136311) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID15136311
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Namedibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(=O)OC1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C22H21NO7/c1-15(24)30-19-12-18(21(26)28-13-16-8-4-2-5-9-16)23(20(19)25)22(27)29-14-17-10-6-3-7-11-17/h2-11,18-19H,12-14H2,1H3/t18-,19?/m0/s1
InChIKeyWLNZLXCDUGNPCU-OYKVQYDMSA-N
XLogP2.60
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.60
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)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate (CID 15136311) is dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate is CC(=O)OC1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is WLNZLXCDUGNPCU-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H21NO7/c1-15(24)30-19-12-18(21(26)28-13-16-8-4-2-5-9-16)23(20(19)25)22(27)29-14-17-10-6-3-7-11-17/h2-11,18-19H,12-14H2,1H3/t18-,19?/m0/s1.
What are the key properties of dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15136311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).