2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate

C24H25NO5Se — CID 59519803

IUPAC2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC([Se]c3ccccc3)C(=O)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H25NO5Se/c1-2-29-23(27)21-18-13-20(31-17-11-7-4-8-12-17)22(26)19(18)14-25(21)24(28)30-15-16-9-5-3-6-10-16/h3-12,18-21H,2,13-15H2,1H3/t18-,19-,20?,21-/m0/s1
InChIKeyVRKFVYFODUWBKK-GEMXJRIASA-N
MW486.43 g/mol
LogP2.59
Rot. Bonds6

About 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate

2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 59519803) has the molecular formula C24H25NO5Se and a molecular weight of 486.43 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID59519803
Molecular FormulaC24H25NO5Se
Molecular Weight486.43 g/mol
Exact Mass487.09
IUPAC Name2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC([Se]c3ccccc3)C(=O)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H25NO5Se/c1-2-29-23(27)21-18-13-20(31-17-11-7-4-8-12-17)22(26)19(18)14-25(21)24(28)30-15-16-9-5-3-6-10-16/h3-12,18-21H,2,13-15H2,1H3/t18-,19-,20?,21-/m0/s1
InChIKeyVRKFVYFODUWBKK-GEMXJRIASA-N
XLogP2.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3R,3aR,6aS)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 154809480
2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10336686
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
2-O-benzyl 3-O-ethyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519886
3-O-benzyl 2-O-methyl (1S,2S,5R,6S)-6-phenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 15513249
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate
CID 11024043
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-hydroxy-6-(4-methylphenyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10645954
2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056734
2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191790
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (CID 59519803) is 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2CC([Se]c3ccccc3)C(=O)[C@H]2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is VRKFVYFODUWBKK-GEMXJRIASA-N. The full InChI is InChI=1S/C24H25NO5Se/c1-2-29-23(27)21-18-13-20(31-17-11-7-4-8-12-17)22(26)19(18)14-25(21)24(28)30-15-16-9-5-3-6-10-16/h3-12,18-21H,2,13-15H2,1H3/t18-,19-,20?,21-/m0/s1.
What are the key properties of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 486.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-5-phenylselanyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 59519803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).