benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate

C21H19NO5Se — CID 134842125

IUPACbenzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
SMILESO=C1C[C@@H]2[C@@H](C[C@@H](C(=O)[Se]c3ccccc3)N2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H19NO5Se/c23-19-12-16-18(27-19)11-17(20(24)28-15-9-5-2-6-10-15)22(16)21(25)26-13-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17+,18-/m1/s1
InChIKeyCOXQJEAAYIDUSJ-FGTMMUONSA-N
MW444.35 g/mol
LogP1.64
Rot. Bonds5

About benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate

benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 134842125) has the molecular formula C21H19NO5Se and a molecular weight of 444.35 g/mol. Its IUPAC name is benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID134842125
Molecular FormulaC21H19NO5Se
Molecular Weight444.35 g/mol
Exact Mass445.04
IUPAC Namebenzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
SMILESO=C1C[C@@H]2[C@@H](C[C@@H](C(=O)[Se]c3ccccc3)N2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H19NO5Se/c23-19-12-16-18(27-19)11-17(20(24)28-15-9-5-2-6-10-15)22(16)21(25)26-13-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17+,18-/m1/s1
InChIKeyCOXQJEAAYIDUSJ-FGTMMUONSA-N
XLogP1.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 51.64
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

(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
2-O-[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-benzyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 76335671
(4S)-3-Benzyloxycarbonyl-4-phenylmethyl-5-oxooxazolidine
CID 819481
Benzyl 4-benzyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 2829564
benzyl (3aR,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 10989054
4-Keto-1-[(phenylmethoxy)carbonyl]-L-proline benzyl ester
CID 11624525
Dibenzyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11783205
benzyl 2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 13944377
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 154721106
benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
CID 154721107
1-O-benzyl 2-O-methyl (2S,4S)-4-phenylselanylpyrrolidine-1,2-dicarboxylate
CID 391518

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate (CID 134842125) is benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate is O=C1C[C@@H]2[C@@H](C[C@@H](C(=O)[Se]c3ccccc3)N2C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is COXQJEAAYIDUSJ-FGTMMUONSA-N. The full InChI is InChI=1S/C21H19NO5Se/c23-19-12-16-18(27-19)11-17(20(24)28-15-9-5-2-6-10-15)22(16)21(25)26-13-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17+,18-/m1/s1.
What are the key properties of benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate?
benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 444.35 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 134842125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).