(3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C14H14FNO2 — CID 118414388

IUPAC(3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=C[C@H]1C(F)C(=O)N2[C@@H](c3ccccc3)OC[C@H]12
InChIInChI=1S/C14H14FNO2/c1-2-10-11-8-18-14(9-6-4-3-5-7-9)16(11)13(17)12(10)15/h2-7,10-12,14H,1,8H2/t10-,11-,12?,14-/m1/s1
InChIKeySJHQDWIZEMYHCZ-XHMIPKSJSA-N
MW247.27 g/mol
LogP2.07
Rot. Bonds2

About (3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414388) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is (3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414388
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name(3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=C[C@H]1C(F)C(=O)N2[C@@H](c3ccccc3)OC[C@H]12
InChIInChI=1S/C14H14FNO2/c1-2-10-11-8-18-14(9-6-4-3-5-7-9)16(11)13(17)12(10)15/h2-7,10-12,14H,1,8H2/t10-,11-,12?,14-/m1/s1
InChIKeySJHQDWIZEMYHCZ-XHMIPKSJSA-N
XLogP2.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414388) is (3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C=C[C@H]1C(F)C(=O)N2[C@@H](c3ccccc3)OC[C@H]12.
What is the InChIKey of (3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is SJHQDWIZEMYHCZ-XHMIPKSJSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-2-10-11-8-18-14(9-6-4-3-5-7-9)16(11)13(17)12(10)15/h2-7,10-12,14H,1,8H2/t10-,11-,12?,14-/m1/s1.
What are the key properties of (3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 247.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,7aS)-7-ethenyl-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).