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

C10H14FNO4 — CID 118414772

IUPACmethyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1(F)C[C@H]2COC(C)(C)N2C1=O
InChIInChI=1S/C10H14FNO4/c1-9(2)12-6(5-16-9)4-10(11,7(12)13)8(14)15-3/h6H,4-5H2,1-3H3/t6-,10?/m0/s1
InChIKeyZUBWDUZVWKZGNN-UOQJWNSWSA-N
MW231.22 g/mol
LogP0.23
Rot. Bonds1

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

methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 118414772) has the molecular formula C10H14FNO4 and a molecular weight of 231.22 g/mol. Its IUPAC name is methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID118414772
Molecular FormulaC10H14FNO4
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Namemethyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1(F)C[C@H]2COC(C)(C)N2C1=O
InChIInChI=1S/C10H14FNO4/c1-9(2)12-6(5-16-9)4-10(11,7(12)13)8(14)15-3/h6H,4-5H2,1-3H3/t6-,10?/m0/s1
InChIKeyZUBWDUZVWKZGNN-UOQJWNSWSA-N
XLogP0.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 118414772) is methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is COC(=O)C1(F)C[C@H]2COC(C)(C)N2C1=O.
What is the InChIKey of methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is ZUBWDUZVWKZGNN-UOQJWNSWSA-N. The full InChI is InChI=1S/C10H14FNO4/c1-9(2)12-6(5-16-9)4-10(11,7(12)13)8(14)15-3/h6H,4-5H2,1-3H3/t6-,10?/m0/s1.
What are the key properties of methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 231.22 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 118414772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).