(6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C10H16FNO3 — CID 118414530

IUPAC(6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2C[C@@](F)(CCO)C(=O)N21
InChIInChI=1S/C10H16FNO3/c1-9(2)12-7(6-15-9)5-10(11,3-4-13)8(12)14/h7,13H,3-6H2,1-2H3/t7-,10-/m0/s1
InChIKeyMEOVNKHNYAKVIR-XVKPBYJWSA-N
MW217.24 g/mol
LogP0.44
Rot. Bonds2

About (6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414530) has the molecular formula C10H16FNO3 and a molecular weight of 217.24 g/mol. Its IUPAC name is (6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414530
Molecular FormulaC10H16FNO3
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC Name(6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2C[C@@](F)(CCO)C(=O)N21
InChIInChI=1S/C10H16FNO3/c1-9(2)12-7(6-15-9)5-10(11,3-4-13)8(12)14/h7,13H,3-6H2,1-2H3/t7-,10-/m0/s1
InChIKeyMEOVNKHNYAKVIR-XVKPBYJWSA-N
XLogP0.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414530) is (6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC[C@@H]2C[C@@](F)(CCO)C(=O)N21.
What is the InChIKey of (6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is MEOVNKHNYAKVIR-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H16FNO3/c1-9(2)12-7(6-15-9)5-10(11,3-4-13)8(12)14/h7,13H,3-6H2,1-2H3/t7-,10-/m0/s1.
What are the key properties of (6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 217.24 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).