(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C18H16FNO2Se — CID 165179491

IUPAC(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1N2[C@H](CO[C@@H]2c2ccccc2)CC1(F)[Se]c1ccccc1
InChIInChI=1S/C18H16FNO2Se/c19-18(23-15-9-5-2-6-10-15)11-14-12-22-16(20(14)17(18)21)13-7-3-1-4-8-13/h1-10,14,16H,11-12H2/t14-,16+,18?/m0/s1
InChIKeyTVHPDFHOVXDTDG-QJZXMCBYSA-N
MW376.29 g/mol
LogP2.01
Rot. Bonds3

About (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 165179491) has the molecular formula C18H16FNO2Se and a molecular weight of 376.29 g/mol. Its IUPAC name is (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID165179491
Molecular FormulaC18H16FNO2Se
Molecular Weight376.29 g/mol
Exact Mass377.03
IUPAC Name(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1N2[C@H](CO[C@@H]2c2ccccc2)CC1(F)[Se]c1ccccc1
InChIInChI=1S/C18H16FNO2Se/c19-18(23-15-9-5-2-6-10-15)11-14-12-22-16(20(14)17(18)21)13-7-3-1-4-8-13/h1-10,14,16H,11-12H2/t14-,16+,18?/m0/s1
InChIKeyTVHPDFHOVXDTDG-QJZXMCBYSA-N
XLogP2.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 165179491) is (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is O=C1N2[C@H](CO[C@@H]2c2ccccc2)CC1(F)[Se]c1ccccc1.
What is the InChIKey of (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is TVHPDFHOVXDTDG-QJZXMCBYSA-N. The full InChI is InChI=1S/C18H16FNO2Se/c19-18(23-15-9-5-2-6-10-15)11-14-12-22-16(20(14)17(18)21)13-7-3-1-4-8-13/h1-10,14,16H,11-12H2/t14-,16+,18?/m0/s1.
What are the key properties of (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 376.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 165179491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).