(7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid

C9H12FNO4 — CID 141470040

IUPAC(7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
SMILESCC1(C)OC[C@@H]2CC(F)(C(=O)O)C(=O)N21
InChIInChI=1S/C9H12FNO4/c1-8(2)11-5(4-15-8)3-9(10,6(11)12)7(13)14/h5H,3-4H2,1-2H3,(H,13,14)/t5-,9?/m0/s1
InChIKeySCVXOENDEVLAQC-GXRJOMEUSA-N
MW217.20 g/mol
LogP0.15
Rot. Bonds1

About (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid

(7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid (PubChem CID 141470040) has the molecular formula C9H12FNO4 and a molecular weight of 217.20 g/mol. Its IUPAC name is (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name(7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
PubChem CID141470040
Molecular FormulaC9H12FNO4
Molecular Weight217.20 g/mol
Exact Mass217.08
IUPAC Name(7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
SMILESCC1(C)OC[C@@H]2CC(F)(C(=O)O)C(=O)N21
InChIInChI=1S/C9H12FNO4/c1-8(2)11-5(4-15-8)3-9(10,6(11)12)7(13)14/h5H,3-4H2,1-2H3,(H,13,14)/t5-,9?/m0/s1
InChIKeySCVXOENDEVLAQC-GXRJOMEUSA-N
XLogP0.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid with MolForge

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Related Compounds

(3S,6R,7aR)-3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 11833469
(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-(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
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
1-Fluoro-6-(hydroxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 161460548
ethyl (3S,7aS)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 10802912
ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 24812574
(3S,6R)-3-tert-butyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylic acid
CID 21350407

Frequently Asked Questions

What is the IUPAC name of (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The IUPAC name of (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid (CID 141470040) is (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid is CC1(C)OC[C@@H]2CC(F)(C(=O)O)C(=O)N21.
What is the InChIKey of (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The InChIKey is SCVXOENDEVLAQC-GXRJOMEUSA-N. The full InChI is InChI=1S/C9H12FNO4/c1-8(2)11-5(4-15-8)3-9(10,6(11)12)7(13)14/h5H,3-4H2,1-2H3,(H,13,14)/t5-,9?/m0/s1.
What are the key properties of (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
(7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid has a molecular weight of 217.20 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 141470040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).