methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C20H19NO4Se — CID 11761508

IUPACmethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@@]1([Se]c2ccccc2)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C20H19NO4Se/c1-24-19(23)20(26-16-10-6-3-7-11-16)12-15-13-25-17(21(15)18(20)22)14-8-4-2-5-9-14/h2-11,15,17H,12-13H2,1H3/t15-,17+,20+/m0/s1
InChIKeyCSQQAEMMDITSNH-XAUMDUMWSA-N
MW416.34 g/mol
LogP1.68
Rot. Bonds4

About methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 11761508) has the molecular formula C20H19NO4Se and a molecular weight of 416.34 g/mol. Its IUPAC name is methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID11761508
Molecular FormulaC20H19NO4Se
Molecular Weight416.34 g/mol
Exact Mass417.05
IUPAC Namemethyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@@]1([Se]c2ccccc2)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C20H19NO4Se/c1-24-19(23)20(26-16-10-6-3-7-11-16)12-15-13-25-17(21(15)18(20)22)14-8-4-2-5-9-14/h2-11,15,17H,12-13H2,1H3/t15-,17+,20+/m0/s1
InChIKeyCSQQAEMMDITSNH-XAUMDUMWSA-N
XLogP1.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(1H)-one
CID 395160
3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 500387
(3S,7AR)-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 1519395
(7Ar)-3-phenyltetrahydropyrrolo[1,2-c][1,3]oxazol-5(3h)-one
CID 13573804
6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5-one
CID 14820581
(2R,3S)-7a-methyl-2,3-diphenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 370753
ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
ethyl (1S,2R,6R,9R)-7-oxo-9-phenyl-10-oxa-3,4,5,8-tetrazatricyclo[6.3.0.02,6]undec-3-ene-6-carboxylate
CID 6712693
(2R,5S,10S,13R)-2,10-diphenyl-3,11-dioxa-1,9-diazatricyclo[11.3.0.05,9]hexadecane-8,16-dione
CID 13573806
2-methylpropyl (3R,6S,7R,7aS)-7-(4-fluorophenyl)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11280948
(6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414694
(6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414800

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 11761508) is methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is COC(=O)[C@@]1([Se]c2ccccc2)C[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is CSQQAEMMDITSNH-XAUMDUMWSA-N. The full InChI is InChI=1S/C20H19NO4Se/c1-24-19(23)20(26-16-10-6-3-7-11-16)12-15-13-25-17(21(15)18(20)22)14-8-4-2-5-9-14/h2-11,15,17H,12-13H2,1H3/t15-,17+,20+/m0/s1.
What are the key properties of methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 416.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R,7aS)-5-oxo-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 11761508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).