1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C9H14FNO3 — CID 161460548

IUPAC1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC(F)C2CC(CO)C(=O)N21
InChIInChI=1S/C9H14FNO3/c1-9(2)11-6(7(10)14-9)3-5(4-12)8(11)13/h5-7,12H,3-4H2,1-2H3
InChIKeyWBSYUFJWBPXNOD-UHFFFAOYSA-N
MW203.21 g/mol
LogP0.26
Rot. Bonds1

About 1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 161460548) has the molecular formula C9H14FNO3 and a molecular weight of 203.21 g/mol. Its IUPAC name is 1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID161460548
Molecular FormulaC9H14FNO3
Molecular Weight203.21 g/mol
Exact Mass203.10
IUPAC Name1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC(F)C2CC(CO)C(=O)N21
InChIInChI=1S/C9H14FNO3/c1-9(2)11-6(7(10)14-9)3-5(4-12)8(11)13/h5-7,12H,3-4H2,1-2H3
InChIKeyWBSYUFJWBPXNOD-UHFFFAOYSA-N
XLogP0.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414073
(6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414133
(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
(6R,7aS)-6-fluoro-6-(methoxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414610
methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 118414772
methyl 6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 118414775
(7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 141470040
6-fluoro-6-(2-hydroxyethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734572
6-fluoro-6-(methoxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734601
6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734619
(3R,7S,7aR)-3-tert-butyl-7-hydroxy-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029506
(3R,7R,7aR)-3-tert-butyl-7-hydroxy-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029736

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of 1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 161460548) is 1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for 1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for 1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC(F)C2CC(CO)C(=O)N21.
What is the InChIKey of 1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is WBSYUFJWBPXNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO3/c1-9(2)11-6(7(10)14-9)3-5(4-12)8(11)13/h5-7,12H,3-4H2,1-2H3.
What are the key properties of 1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 203.21 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 161460548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).