dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide

C25H26IN2O8- — CID 160811787

IUPACdibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide
SMILESO=C(OCc1ccccc1)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.O=C1CC[C@@H](C(=O)O)N1.[I-]
InChIInChI=1S/C20H19NO5.C5H7NO3.HI/c22-18-12-11-17(19(23)25-13-15-7-3-1-4-8-15)21(18)20(24)26-14-16-9-5-2-6-10-16;7-4-2-1-3(6-4)5(8)9;/h1-10,17H,11-14H2;3H,1-2H2,(H,6,7)(H,8,9);1H/p-1/t17-;3-;/m00./s1
InChIKeyWNTNRRLOYQYWIL-VZEZNFPPSA-M
MW609.39 g/mol
LogP-0.59
Rot. Bonds6

About dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide

dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide (PubChem CID 160811787) has the molecular formula C25H26IN2O8- and a molecular weight of 609.39 g/mol. Its IUPAC name is dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide.

Molecular Properties

Compound Namedibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide
PubChem CID160811787
Molecular FormulaC25H26IN2O8-
Molecular Weight609.39 g/mol
Exact Mass609.07
IUPAC Namedibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide
SMILESO=C(OCc1ccccc1)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.O=C1CC[C@@H](C(=O)O)N1.[I-]
InChIInChI=1S/C20H19NO5.C5H7NO3.HI/c22-18-12-11-17(19(23)25-13-15-7-3-1-4-8-15)21(18)20(24)26-14-16-9-5-2-6-10-16;7-4-2-1-3(6-4)5(8)9;/h1-10,17H,11-14H2;3H,1-2H2,(H,6,7)(H,8,9);1H/p-1/t17-;3-;/m00./s1
InChIKeyWNTNRRLOYQYWIL-VZEZNFPPSA-M
XLogP-0.59
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 54546875
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
benzyl (5R)-2-oxo-5-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684653
1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
CID 12850937
dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 121230078
benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate
CID 54304369
benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126005827

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide?
The IUPAC name of dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide (CID 160811787) is dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide.
What is the SMILES notation for dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide?
The canonical SMILES for dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide is O=C(OCc1ccccc1)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.O=C1CC[C@@H](C(=O)O)N1.[I-].
What is the InChIKey of dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide?
The InChIKey is WNTNRRLOYQYWIL-VZEZNFPPSA-M. The full InChI is InChI=1S/C20H19NO5.C5H7NO3.HI/c22-18-12-11-17(19(23)25-13-15-7-3-1-4-8-15)21(18)20(24)26-14-16-9-5-2-6-10-16;7-4-2-1-3(6-4)5(8)9;/h1-10,17H,11-14H2;3H,1-2H2,(H,6,7)(H,8,9);1H/p-1/t17-;3-;/m00./s1.
What are the key properties of dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide?
dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide has a molecular weight of 609.39 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide is sourced from PubChem (CID 160811787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).