6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C13H14FNO2 — CID 164536254

IUPAC6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1OC(c2ccccc2)N2C(=O)C(F)CC12
InChIInChI=1S/C13H14FNO2/c1-8-11-7-10(14)12(16)15(11)13(17-8)9-5-3-2-4-6-9/h2-6,8,10-11,13H,7H2,1H3
InChIKeyWQEIGEHFDQLIET-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.04
Rot. Bonds1

About 6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 164536254) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID164536254
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1OC(c2ccccc2)N2C(=O)C(F)CC12
InChIInChI=1S/C13H14FNO2/c1-8-11-7-10(14)12(16)15(11)13(17-8)9-5-3-2-4-6-9/h2-6,8,10-11,13H,7H2,1H3
InChIKeyWQEIGEHFDQLIET-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of 6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 164536254) is 6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for 6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for 6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC1OC(c2ccccc2)N2C(=O)C(F)CC12.
What is the InChIKey of 6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is WQEIGEHFDQLIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-8-11-7-10(14)12(16)15(11)13(17-8)9-5-3-2-4-6-9/h2-6,8,10-11,13H,7H2,1H3.
What are the key properties of 6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 235.26 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 164536254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).